2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid

C11H9ClN4O3 — CID 66290398

IUPAC2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccccc2Cl)nn1
InChIInChI=1S/C11H9ClN4O3/c12-7-3-1-2-4-8(7)13-11(19)9-5-16(15-14-9)6-10(17)18/h1-5H,6H2,(H,13,19)(H,17,18)
InChIKeyFNRPPMWUFPUETO-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.27
Rot. Bonds4

About 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290398) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66290398
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccccc2Cl)nn1
InChIInChI=1S/C11H9ClN4O3/c12-7-3-1-2-4-8(7)13-11(19)9-5-16(15-14-9)6-10(17)18/h1-5H,6H2,(H,13,19)(H,17,18)
InChIKeyFNRPPMWUFPUETO-UHFFFAOYSA-N
XLogP1.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66289611
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290806
1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 18153239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66290398) is 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2ccccc2Cl)nn1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is FNRPPMWUFPUETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c12-7-3-1-2-4-8(7)13-11(19)9-5-16(15-14-9)6-10(17)18/h1-5H,6H2,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 280.67 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).