4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid

C11H11N3O2 — CID 62926719

IUPAC4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nnc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-3-5-9(6-4-8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyHTBDTXFBBBIGPI-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.49
Rot. Bonds2

About 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid

4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 62926719) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID62926719
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nnc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-3-5-9(6-4-8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyHTBDTXFBBBIGPI-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (CID 62926719) is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is Cc1nnc(-c2ccc(C(=O)O)cc2)n1C.
What is the InChIKey of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is HTBDTXFBBBIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-3-5-9(6-4-8)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 62926719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).