4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione

C11H13N3S2 — CID 4501616

IUPAC4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h6H,2-5H2,1H3,(H,13,15)
InChIKeyHGDUMJUNVVQPLT-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.08
Rot. Bonds1

About 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4501616) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4501616
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h6H,2-5H2,1H3,(H,13,15)
InChIKeyHGDUMJUNVVQPLT-UHFFFAOYSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 4501616) is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2csc3c2CCCC3)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HGDUMJUNVVQPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.38 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4501616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).