4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid

C17H12N4O2 — CID 169442887

IUPAC4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
SMILESN#Cc1ccc(C(c2ccc(C(=O)O)cc2)n2cncn2)cc1
InChIInChI=1S/C17H12N4O2/c18-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)17(22)23/h1-8,10-11,16H,(H,22,23)
InChIKeySLIQTVBHIQTJBJ-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.49
Rot. Bonds4

About 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid (PubChem CID 169442887) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
PubChem CID169442887
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
SMILESN#Cc1ccc(C(c2ccc(C(=O)O)cc2)n2cncn2)cc1
InChIInChI=1S/C17H12N4O2/c18-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)17(22)23/h1-8,10-11,16H,(H,22,23)
InChIKeySLIQTVBHIQTJBJ-UHFFFAOYSA-N
XLogP2.49
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
CID 44514426
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
CID 154686668
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 121145982
4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
CID 67791640
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid (CID 169442887) is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid is N#Cc1ccc(C(c2ccc(C(=O)O)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid?
The InChIKey is SLIQTVBHIQTJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)17(22)23/h1-8,10-11,16H,(H,22,23).
What are the key properties of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid?
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 169442887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).