2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione

C8H9N3S2 — CID 104601871

IUPAC2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione
SMILESCc1cscc1-c1nc(=S)n(C)[nH]1
InChIInChI=1S/C8H9N3S2/c1-5-3-13-4-6(5)7-9-8(12)11(2)10-7/h3-4H,1-2H3,(H,9,10,12)
InChIKeyBNZUFFCSGAXWDP-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.51
Rot. Bonds1

About 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione

2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione (PubChem CID 104601871) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione
PubChem CID104601871
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Name2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione
SMILESCc1cscc1-c1nc(=S)n(C)[nH]1
InChIInChI=1S/C8H9N3S2/c1-5-3-13-4-6(5)7-9-8(12)11(2)10-7/h3-4H,1-2H3,(H,9,10,12)
InChIKeyBNZUFFCSGAXWDP-UHFFFAOYSA-N
XLogP2.51
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.51
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 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione (CID 104601871) is 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione is Cc1cscc1-c1nc(=S)n(C)[nH]1.
What is the InChIKey of 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione?
The InChIKey is BNZUFFCSGAXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-5-3-13-4-6(5)7-9-8(12)11(2)10-7/h3-4H,1-2H3,(H,9,10,12).
What are the key properties of 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione has a molecular weight of 211.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).