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

C12H13N3O2S — CID 660449

IUPAC4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCCSc1nnc(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-3-18-12-14-13-8(2)15(12)10-6-4-9(5-7-10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyNGPWIESDBJWWPT-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.39
Rot. Bonds4

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

4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 660449) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid
PubChem CID660449
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCCSc1nnc(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-3-18-12-14-13-8(2)15(12)10-6-4-9(5-7-10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyNGPWIESDBJWWPT-UHFFFAOYSA-N
XLogP2.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid (CID 660449) is 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid is CCSc1nnc(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is NGPWIESDBJWWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-18-12-14-13-8(2)15(12)10-6-4-9(5-7-10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid?
4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 660449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).