2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid

C10H9N3O2 — CID 71430724

IUPAC2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C10H9N3O2/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKeyBTONEZRMSCZUDO-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.18
Rot. Bonds2

About 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid

2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 71430724) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID71430724
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C10H9N3O2/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKeyBTONEZRMSCZUDO-UHFFFAOYSA-N
XLogP1.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 71430724) is 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BTONEZRMSCZUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15).
What are the key properties of 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid?
2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 71430724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).