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

C11H13N3S2 — CID 20623777

IUPAC4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CSc1n[nH]c(=S)n1C
InChIInChI=1S/C11H13N3S2/c1-8-5-3-4-6-9(8)7-16-11-13-12-10(15)14(11)2/h3-6H,7H2,1-2H3,(H,12,15)
InChIKeyZCOOBLTZMRSBFO-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.08
Rot. Bonds3

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

4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione (PubChem CID 20623777) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione
PubChem CID20623777
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CSc1n[nH]c(=S)n1C
InChIInChI=1S/C11H13N3S2/c1-8-5-3-4-6-9(8)7-16-11-13-12-10(15)14(11)2/h3-6H,7H2,1-2H3,(H,12,15)
InChIKeyZCOOBLTZMRSBFO-UHFFFAOYSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione (CID 20623777) is 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1CSc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCOOBLTZMRSBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-8-5-3-4-6-9(8)7-16-11-13-12-10(15)14(11)2/h3-6H,7H2,1-2H3,(H,12,15).
What are the key properties of 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 251.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 20623777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).