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

C12H15N3S2 — CID 17311054

IUPAC4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CSCc1n[nH]c(=S)n1C
InChIInChI=1S/C12H15N3S2/c1-9-5-3-4-6-10(9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyNUZVTQVAIDWUIW-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.22
Rot. Bonds4

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

4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17311054) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17311054
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CSCc1n[nH]c(=S)n1C
InChIInChI=1S/C12H15N3S2/c1-9-5-3-4-6-10(9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyNUZVTQVAIDWUIW-UHFFFAOYSA-N
XLogP3.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.22
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)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17311054) is 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1CSCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NUZVTQVAIDWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9-5-3-4-6-10(9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 3.22, 4 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)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17311054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).