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

C11H13N3S — CID 731923

IUPAC5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccccc2C)n[nH]1
InChIInChI=1S/C11H13N3S/c1-8-5-3-4-6-10(8)7-15-11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyYAOCRADDOOURQR-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.71
Rot. Bonds3

About 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 731923) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID731923
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccccc2C)n[nH]1
InChIInChI=1S/C11H13N3S/c1-8-5-3-4-6-10(8)7-15-11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyYAOCRADDOOURQR-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 731923) is 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1nc(SCc2ccccc2C)n[nH]1.
What is the InChIKey of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is YAOCRADDOOURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-5-3-4-6-10(8)7-15-11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14).
What are the key properties of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 731923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).