5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid

C15H9Cl2N3O2 — CID 155250572

IUPAC5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H9Cl2N3O2/c16-11-5-4-9(7-12(11)17)8-2-1-3-10(6-8)13-14(15(21)22)19-20-18-13/h1-7H,(H,21,22)(H,18,19,20)
InChIKeyDIBWRICGKCZEJP-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.14
Rot. Bonds3

About 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid

5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid (PubChem CID 155250572) has the molecular formula C15H9Cl2N3O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
PubChem CID155250572
Molecular FormulaC15H9Cl2N3O2
Molecular Weight334.16 g/mol
Exact Mass333.01
IUPAC Name5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H9Cl2N3O2/c16-11-5-4-9(7-12(11)17)8-2-1-3-10(6-8)13-14(15(21)22)19-20-18-13/h1-7H,(H,21,22)(H,18,19,20)
InChIKeyDIBWRICGKCZEJP-UHFFFAOYSA-N
XLogP4.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
CID 83648852
5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
CID 82372862
5-(2-chloro-4-phenylphenyl)-2H-triazole-4-carboxamide
CID 169403250
[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 175649696
(2,4-dichlorophenyl)-(5-phenyl-2H-triazol-4-yl)methanone
CID 135057764
5-(2-phenoxy-4-phenylphenyl)-2H-triazole-4-carboxylic acid
CID 174218489
5-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2H-triazole-4-carboxylic acid
CID 155250270
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
5-(2-acetamido-4-phenylphenyl)-2H-triazole-4-carboxylic acid
CID 174218443
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169403048
5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]amino]-2H-triazole-4-carboxylic acid
CID 155415528

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid (CID 155250572) is 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1-c1cccc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is DIBWRICGKCZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O2/c16-11-5-4-9(7-12(11)17)8-2-1-3-10(6-8)13-14(15(21)22)19-20-18-13/h1-7H,(H,21,22)(H,18,19,20).
What are the key properties of 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid?
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 334.16 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).