3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid

C13H10N4O2 — CID 82197313

IUPAC3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
SMILESN#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CC1
InChIInChI=1S/C13H10N4O2/c14-7-11-12(8-4-5-8)17(16-15-11)10-3-1-2-9(6-10)13(18)19/h1-3,6,8H,4-5H2,(H,18,19)
InChIKeyPSTNJNVMLVEBKR-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.71
Rot. Bonds3

About 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid

3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid (PubChem CID 82197313) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
PubChem CID82197313
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
SMILESN#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CC1
InChIInChI=1S/C13H10N4O2/c14-7-11-12(8-4-5-8)17(16-15-11)10-3-1-2-9(6-10)13(18)19/h1-3,6,8H,4-5H2,(H,18,19)
InChIKeyPSTNJNVMLVEBKR-UHFFFAOYSA-N
XLogP1.71
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
CID 82203757
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
5-cyclopropyl-1-naphthalen-1-yltriazole-4-carbonitrile
CID 82199741
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid (CID 82197313) is 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid is N#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CC1.
What is the InChIKey of 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid?
The InChIKey is PSTNJNVMLVEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-7-11-12(8-4-5-8)17(16-15-11)10-3-1-2-9(6-10)13(18)19/h1-3,6,8H,4-5H2,(H,18,19).
What are the key properties of 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid?
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82197313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).