5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid

C15H11ClN4O2 — CID 155250361

IUPAC5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClN4O2/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17-14-13(15(21)22)18-20-19-14/h1-8H,(H,21,22)(H2,17,18,19,20)
InChIKeyVVMDBEALLDXBFE-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.57
Rot. Bonds4

About 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid

5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid (PubChem CID 155250361) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid
PubChem CID155250361
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClN4O2/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17-14-13(15(21)22)18-20-19-14/h1-8H,(H,21,22)(H2,17,18,19,20)
InChIKeyVVMDBEALLDXBFE-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid (CID 155250361) is 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid?
The InChIKey is VVMDBEALLDXBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17-14-13(15(21)22)18-20-19-14/h1-8H,(H,21,22)(H2,17,18,19,20).
What are the key properties of 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid?
5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)anilino]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).