2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid

C12H12N4O3 — CID 113431532

IUPAC2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
SMILESCc1nc(NC(=O)Cc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C12H12N4O3/c1-7-13-12(16-15-7)14-10(17)6-8-4-2-3-5-9(8)11(18)19/h2-5H,6H2,1H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyZUHZXPFSRRZDOA-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.99
Rot. Bonds4

About 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 113431532) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID113431532
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
SMILESCc1nc(NC(=O)Cc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C12H12N4O3/c1-7-13-12(16-15-7)14-10(17)6-8-4-2-3-5-9(8)11(18)19/h2-5H,6H2,1H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyZUHZXPFSRRZDOA-UHFFFAOYSA-N
XLogP0.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927640
N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110473163
2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 110472728
1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
CID 107653962
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601339
2-(2-bromo-4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 167947878
2-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927542
2-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927767
2-[2-[(3-methylquinolin-4-yl)amino]-2-oxoethyl]benzoic acid
CID 10471239
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]benzoic acid
CID 104601623

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid (CID 113431532) is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid is Cc1nc(NC(=O)Cc2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is ZUHZXPFSRRZDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-13-12(16-15-7)14-10(17)6-8-4-2-3-5-9(8)11(18)19/h2-5H,6H2,1H3,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 113431532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).