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

C13H16N4O2 — CID 81282456

IUPAC2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(NCCc2nncn2C)ccc1C(=O)O
InChIInChI=1S/C13H16N4O2/c1-9-7-10(3-4-11(9)13(18)19)14-6-5-12-16-15-8-17(12)2/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19)
InChIKeyDBMCHNQTGCPHCY-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.48
Rot. Bonds5

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

2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 81282456) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID81282456
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(NCCc2nncn2C)ccc1C(=O)O
InChIInChI=1S/C13H16N4O2/c1-9-7-10(3-4-11(9)13(18)19)14-6-5-12-16-15-8-17(12)2/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19)
InChIKeyDBMCHNQTGCPHCY-UHFFFAOYSA-N
XLogP1.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 81282456) is 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is Cc1cc(NCCc2nncn2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is DBMCHNQTGCPHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-7-10(3-4-11(9)13(18)19)14-6-5-12-16-15-8-17(12)2/h3-4,7-8,14H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 81282456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).