Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43211
Common Name:	Rizatriptan
Systematic Name:	dimethyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	269.1640 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H19N5
InChIKey:	ULFRLSNUDGIQQP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Tryptamines and derivatives [C0000183]
SMILES:	CN(C)CCc1c[nH]c2ccc(cc12)Cn1cncn1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5078
CHEBI ID:	48273
HMDB ID:	HMDB0015088
Chemspider ID:	4900
EPA CompTox DB:	DTXCID103565
Plant Metabolite Hub(Pmhub):	MS000008382

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	237.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.74 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.04
Molar Refractivity:	80.10
Fraction sp3 Carbons:	0.33
sp3 Carbons:	5

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y