1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid

C14H12N4O2 — CID 107800415

IUPAC1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)nc2C2CC2)c1C#N
InChIInChI=1S/C14H12N4O2/c1-8-3-2-4-11(10(8)7-15)18-13(9-5-6-9)16-12(17-18)14(19)20/h2-4,9H,5-6H2,1H3,(H,19,20)
InChIKeyKHHBKXNBAOGVHI-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.02
Rot. Bonds3

About 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid

1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 107800415) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
PubChem CID107800415
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)nc2C2CC2)c1C#N
InChIInChI=1S/C14H12N4O2/c1-8-3-2-4-11(10(8)7-15)18-13(9-5-6-9)16-12(17-18)14(19)20/h2-4,9H,5-6H2,1H3,(H,19,20)
InChIKeyKHHBKXNBAOGVHI-UHFFFAOYSA-N
XLogP2.02
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid (CID 107800415) is 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)nc2C2CC2)c1C#N.
What is the InChIKey of 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KHHBKXNBAOGVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-3-2-4-11(10(8)7-15)18-13(9-5-6-9)16-12(17-18)14(19)20/h2-4,9H,5-6H2,1H3,(H,19,20).
What are the key properties of 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107800415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).