4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid

C11H12N4O2 — CID 112597595

IUPAC4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
SMILESCNc1nnc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H12N4O2/c1-12-11-14-13-9(15(11)2)7-3-5-8(6-4-7)10(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyFVVCILZAXQIRBR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.22
Rot. Bonds3

About 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid

4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 112597595) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
PubChem CID112597595
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
SMILESCNc1nnc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H12N4O2/c1-12-11-14-13-9(15(11)2)7-3-5-8(6-4-7)10(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyFVVCILZAXQIRBR-UHFFFAOYSA-N
XLogP1.22
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid (CID 112597595) is 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid is CNc1nnc(-c2ccc(C(=O)O)cc2)n1C.
What is the InChIKey of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is FVVCILZAXQIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-12-11-14-13-9(15(11)2)7-3-5-8(6-4-7)10(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid?
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 112597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).