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22882-41-3 | 1H-1,2,4-Triazol-5-amine, 3-(1-methylethyl)-
CAS No: 22882-41-3 Catalog No: AG002LCN MDL No:MFCD05182316
Product Description
Catalog Number:
AG002LCN
Chemical Name:
1H-1,2,4-Triazol-5-amine, 3-(1-methylethyl)-
CAS Number:
22882-41-3
Molecular Formula:
C5H10N4
Molecular Weight:
126.1597
MDL Number:
MFCD05182316
IUPAC Name:
5-propan-2-yl-1H-1,2,4-triazol-3-amine
InChI:
InChI=1S/C5H10N4/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H3,6,7,8,9)
InChI Key:
MDLFQCVYROBFIW-UHFFFAOYSA-N
SMILES:
CC(c1n[nH]c(n1)N)C
Properties
Complexity:
93
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.091g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
126.163g/mol
Monoisotopic Mass:
126.091g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. | Journal of medicinal chemistry 20090723 |
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