5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole

C11H13N3S — CID 10867780

IUPAC5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole
SMILESCc1cc(C)c(Sc2ncn[nH]2)c(C)c1
InChIInChI=1S/C11H13N3S/c1-7-4-8(2)10(9(3)5-7)15-11-12-6-13-14-11/h4-6H,1-3H3,(H,12,13,14)
InChIKeyDSESHQYDMRNVJV-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.88
Rot. Bonds2

About 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole

5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 10867780) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID10867780
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole
SMILESCc1cc(C)c(Sc2ncn[nH]2)c(C)c1
InChIInChI=1S/C11H13N3S/c1-7-4-8(2)10(9(3)5-7)15-11-12-6-13-14-11/h4-6H,1-3H3,(H,12,13,14)
InChIKeyDSESHQYDMRNVJV-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole (CID 10867780) is 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole is Cc1cc(C)c(Sc2ncn[nH]2)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is DSESHQYDMRNVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-4-8(2)10(9(3)5-7)15-11-12-6-13-14-11/h4-6H,1-3H3,(H,12,13,14).
What are the key properties of 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole?
5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 10867780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).