2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

C12H11ClN4O3 — CID 66289358

IUPAC2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11ClN4O3/c1-7-2-3-8(13)4-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeyNZVXELPQOQJSTM-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66289358) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66289358
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11ClN4O3/c1-7-2-3-8(13)4-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeyNZVXELPQOQJSTM-UHFFFAOYSA-N
XLogP1.58
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291024
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500472
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
N-(5-chloro-2-methylphenyl)-1-ethylpyrazole-3-carboxamide
CID 19262159
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66289358) is 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is Cc1ccc(Cl)cc1NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is NZVXELPQOQJSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-2-3-8(13)4-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 294.70 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66289358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).