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

C11H11N3O2S — CID 646469

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1cnnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-6-8-2-4-9(5-3-8)10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyCAYDHVWSEGPOJR-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.81
Rot. Bonds4

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 646469) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID646469
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1cnnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-6-8-2-4-9(5-3-8)10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyCAYDHVWSEGPOJR-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 646469) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Cn1cnnc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is CAYDHVWSEGPOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-6-8-2-4-9(5-3-8)10(15)16/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 646469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).