2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H13N3O2S — CID 864882

IUPAC2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-3-5-9(6-4-8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyCDWRSEQLHRSAJD-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.97
Rot. Bonds4

About 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 864882) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID864882
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-3-5-9(6-4-8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyCDWRSEQLHRSAJD-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
N,N-dimethyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518620
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104670959
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 864882) is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-c2nnc(SCC(=O)O)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CDWRSEQLHRSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-3-5-9(6-4-8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 864882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).