5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

C19H16ClFN4O4 — CID 142314494

IUPAC5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)O)c1
InChIInChI=1S/C19H16ClFN4O4/c1-29-13-4-2-3-11(7-13)9-22-16(26)10-25-18(19(27)28)23-17(24-25)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H,22,26)(H,27,28)
InChIKeyAWNBCYHBQWZMRN-UHFFFAOYSA-N
MW418.81 g/mol
LogP2.76
Rot. Bonds7

About 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 142314494) has the molecular formula C19H16ClFN4O4 and a molecular weight of 418.81 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID142314494
Molecular FormulaC19H16ClFN4O4
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)O)c1
InChIInChI=1S/C19H16ClFN4O4/c1-29-13-4-2-3-11(7-13)9-22-16(26)10-25-18(19(27)28)23-17(24-25)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H,22,26)(H,27,28)
InChIKeyAWNBCYHBQWZMRN-UHFFFAOYSA-N
XLogP2.76
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (CID 142314494) is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)O)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is AWNBCYHBQWZMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O4/c1-29-13-4-2-3-11(7-13)9-22-16(26)10-25-18(19(27)28)23-17(24-25)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 418.81 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 142314494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).