5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid

C10H7ClFN3O2 — CID 172842157

IUPAC5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C10H7ClFN3O2/c11-6-1-5(2-7(12)4-6)3-8-13-9(10(16)17)15-14-8/h1-2,4H,3H2,(H,16,17)(H,13,14,15)
InChIKeyWXYFYIRWPMQNRW-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.89
Rot. Bonds3

About 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 172842157) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID172842157
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Name5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C10H7ClFN3O2/c11-6-1-5(2-7(12)4-6)3-8-13-9(10(16)17)15-14-8/h1-2,4H,3H2,(H,16,17)(H,13,14,15)
InChIKeyWXYFYIRWPMQNRW-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 172842157) is 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cc2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WXYFYIRWPMQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2/c11-6-1-5(2-7(12)4-6)3-8-13-9(10(16)17)15-14-8/h1-2,4H,3H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 255.64 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 172842157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).