3-(Aminomethyl)-1,2,4-triazole - CAS 58502-29-7

Catalog:	BB030062
Product Name:	3-(Aminomethyl)-1,2,4-triazole
CAS:	58502-29-7
Synonyms:	1H-1,2,4-triazol-5-ylmethanamine; 1H-1,2,4-triazol-5-ylmethanamine

Technical Data

Patents

Computed Properties

IUPAC Name:	1H-1,2,4-triazol-5-ylmethanamine
Description:	3-(Aminomethyl)-1,2,4-triazole (CAS# 58502-29-7) is used as a reactant in the preparation of peptidomimetics as granzyme B inhibitors for the treatment of autoimmune, inflammatory and related diseases.
Molecular Weight:	98.11
Molecular Formula:	C3H6N4
Canonical SMILES:	C1=NNC(=N1)CN
InChI:	InChI=1S/C3H6N4/c4-1-3-5-2-6-7-3/h2H,1,4H2,(H,5,6,7)
InChI Key:	LEPSDPCROOMBQG-UHFFFAOYSA-N
Boiling Point:	313.2 °C at 760 mmHg
Density:	1.322 g/cm³
LogP:	-0.03630

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Related Functional Groups

Amines and Anilines

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Complexity:	54.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.05924620799999
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	98.05924620799999
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.1