3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid

C15H13N3O2S — CID 103431016

IUPAC3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1ccc(C)c(-c2n[nH]c(-c3cccs3)n2)c1C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-8-5-6-9(2)12(15(19)20)11(8)14-16-13(17-18-14)10-4-3-7-21-10/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyOZDXFHKYBGAXHI-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.52
Rot. Bonds3

About 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid

3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 103431016) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid
PubChem CID103431016
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1ccc(C)c(-c2n[nH]c(-c3cccs3)n2)c1C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-8-5-6-9(2)12(15(19)20)11(8)14-16-13(17-18-14)10-4-3-7-21-10/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyOZDXFHKYBGAXHI-UHFFFAOYSA-N
XLogP3.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid (CID 103431016) is 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid is Cc1ccc(C)c(-c2n[nH]c(-c3cccs3)n2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is OZDXFHKYBGAXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-8-5-6-9(2)12(15(19)20)11(8)14-16-13(17-18-14)10-4-3-7-21-10/h3-7H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid?
3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 103431016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).