3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid

C10H5ClN4O2 — CID 63089138

IUPAC3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid
SMILESN#Cc1ncn(-c2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C10H5ClN4O2/c11-7-3-6(10(16)17)1-2-8(7)15-5-13-9(4-12)14-15/h1-3,5H,(H,16,17)
InChIKeySQYIKVCHIPGVTR-UHFFFAOYSA-N
MW248.63 g/mol
LogP1.49
Rot. Bonds2

About 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid

3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 63089138) has the molecular formula C10H5ClN4O2 and a molecular weight of 248.63 g/mol. Its IUPAC name is 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid
PubChem CID63089138
Molecular FormulaC10H5ClN4O2
Molecular Weight248.63 g/mol
Exact Mass248.01
IUPAC Name3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid
SMILESN#Cc1ncn(-c2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C10H5ClN4O2/c11-7-3-6(10(16)17)1-2-8(7)15-5-13-9(4-12)14-15/h1-3,5H,(H,16,17)
InChIKeySQYIKVCHIPGVTR-UHFFFAOYSA-N
XLogP1.49
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 81150212
5-amino-6-(3-cyano-1,2,4-triazol-1-yl)pyridine-3-carboxylic acid
CID 81439996
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
CID 82999641
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
CID 47370554
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 113326043
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79694163

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid (CID 63089138) is 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid is N#Cc1ncn(-c2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is SQYIKVCHIPGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN4O2/c11-7-3-6(10(16)17)1-2-8(7)15-5-13-9(4-12)14-15/h1-3,5H,(H,16,17).
What are the key properties of 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid?
3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 248.63 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 63089138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).