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

C11H9N3S2 — CID 67070517

IUPAC3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C11H9N3S2/c1-14-10(12-13-11(14)15)9-6-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,13,15)
InChIKeyXDFRSZOJAYZBIG-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.36
Rot. Bonds1

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

3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 67070517) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID67070517
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C11H9N3S2/c1-14-10(12-13-11(14)15)9-6-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,13,15)
InChIKeyXDFRSZOJAYZBIG-UHFFFAOYSA-N
XLogP3.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.36
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 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 67070517) is 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc3ccccc3s2)n[nH]c1=S.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XDFRSZOJAYZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c1-14-10(12-13-11(14)15)9-6-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,13,15).
What are the key properties of 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67070517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).