3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid

C19H15Cl2N3O3 — CID 58460120

IUPAC3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c20-14-5-3-11(4-6-14)17-22-23(19(27)24(17)15-7-8-15)10-13-2-1-12(18(25)26)9-16(13)21/h1-6,9,15H,7-8,10H2,(H,25,26)
InChIKeyWMJWKIGGBYWEMH-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.10
Rot. Bonds5

About 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid

3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid (PubChem CID 58460120) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid
PubChem CID58460120
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c20-14-5-3-11(4-6-14)17-22-23(19(27)24(17)15-7-8-15)10-13-2-1-12(18(25)26)9-16(13)21/h1-6,9,15H,7-8,10H2,(H,25,26)
InChIKeyWMJWKIGGBYWEMH-UHFFFAOYSA-N
XLogP4.10
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid (CID 58460120) is 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid?
The InChIKey is WMJWKIGGBYWEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c20-14-5-3-11(4-6-14)17-22-23(19(27)24(17)15-7-8-15)10-13-2-1-12(18(25)26)9-16(13)21/h1-6,9,15H,7-8,10H2,(H,25,26).
What are the key properties of 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid?
3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid has a molecular weight of 404.25 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58460120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).