4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid

C14H12N4O2 — CID 82203757

IUPAC4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
SMILESN#Cc1nnn(Cc2ccc(C(=O)O)cc2)c1C1CC1
InChIInChI=1S/C14H12N4O2/c15-7-12-13(10-5-6-10)18(17-16-12)8-9-1-3-11(4-2-9)14(19)20/h1-4,10H,5-6,8H2,(H,19,20)
InChIKeyXMSRPVYQFHMHKD-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.77
Rot. Bonds4

About 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid

4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid (PubChem CID 82203757) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
PubChem CID82203757
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
SMILESN#Cc1nnn(Cc2ccc(C(=O)O)cc2)c1C1CC1
InChIInChI=1S/C14H12N4O2/c15-7-12-13(10-5-6-10)18(17-16-12)8-9-1-3-11(4-2-9)14(19)20/h1-4,10H,5-6,8H2,(H,19,20)
InChIKeyXMSRPVYQFHMHKD-UHFFFAOYSA-N
XLogP1.77
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
5-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 82204197
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
CID 94750680

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid (CID 82203757) is 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid is N#Cc1nnn(Cc2ccc(C(=O)O)cc2)c1C1CC1.
What is the InChIKey of 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid?
The InChIKey is XMSRPVYQFHMHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-7-12-13(10-5-6-10)18(17-16-12)8-9-1-3-11(4-2-9)14(19)20/h1-4,10H,5-6,8H2,(H,19,20).
What are the key properties of 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid?
4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82203757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).