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178744-14-4 | 1H-1,2,4-Triazole-3-acetic acid, 5-(1,1-dimethylethyl)-
CAS No: 178744-14-4 Catalog No: AG0026AG MDL No:
Product Description
Catalog Number:
AG0026AG
Chemical Name:
1H-1,2,4-Triazole-3-acetic acid, 5-(1,1-dimethylethyl)-
CAS Number:
178744-14-4
Molecular Formula:
C8H13N3O2
Molecular Weight:
183.2077
IUPAC Name:
2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetic acid
InChI:
InChI=1S/C8H13N3O2/c1-8(2,3)7-9-5(10-11-7)4-6(12)13/h4H2,1-3H3,(H,12,13)(H,9,10,11)
InChI Key:
LVROSNWNRLXBKC-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1n[nH]c(n1)C(C)(C)C
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.101g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
183.211g/mol
Monoisotopic Mass:
183.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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