1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C12H11ClN4O3 — CID 66290374

IUPAC1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O3/c13-9-3-1-2-8(4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20)
InChIKeyRVPCBGQEABTMHV-UHFFFAOYSA-N
MW294.70 g/mol
LogP0.95
Rot. Bonds5

About 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290374) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290374
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O3/c13-9-3-1-2-8(4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20)
InChIKeyRVPCBGQEABTMHV-UHFFFAOYSA-N
XLogP0.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399790
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 82874220
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 106041563
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66290374) is 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is RVPCBGQEABTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-9-3-1-2-8(4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20).
What are the key properties of 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 294.70 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).