3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

C11H13N3S — CID 56632011

IUPAC3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ncn(SCc2ccccc2C)n1
InChIInChI=1S/C11H13N3S/c1-9-5-3-4-6-11(9)7-15-14-8-12-10(2)13-14/h3-6,8H,7H2,1-2H3
InChIKeyUEPJKAGEBWZXGL-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 56632011) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID56632011
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ncn(SCc2ccccc2C)n1
InChIInChI=1S/C11H13N3S/c1-9-5-3-4-6-11(9)7-15-14-8-12-10(2)13-14/h3-6,8H,7H2,1-2H3
InChIKeyUEPJKAGEBWZXGL-UHFFFAOYSA-N
XLogP2.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-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

Related Compounds

1-benzylsulfanyl-3-methyl-1,2,4-triazole
CID 56612261
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
1-methyl-2-[(2-methylphenyl)methylsulfanyl]imidazole
CID 5063073
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole
CID 166388221
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
1,3-dimethyl-4-[2-(2-methylphenyl)ethyl]pyrazole;ethane
CID 91413155
1-[bis[(2-methylphenyl)methylsulfanyl]methyl]-2-methylbenzene
CID 134929431
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727
5-methyl-2-[(2-methylphenyl)methylsulfanyl]pyridin-4-amine
CID 83267578
5-chloro-3,4-dimethyl-1-[(2-methylphenyl)methyl]pyrazole
CID 66015296
4-chloro-1-[(2-methylphenyl)methyl]imidazole
CID 167287663

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 56632011) is 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1ncn(SCc2ccccc2C)n1.
What is the InChIKey of 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is UEPJKAGEBWZXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-9-5-3-4-6-11(9)7-15-14-8-12-10(2)13-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 56632011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).