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

C13H13N3S2 — CID 65473939

IUPAC4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc2sccc2c1
InChIInChI=1S/C13H13N3S2/c1-8(2)12-14-15-13(17)16(12)10-3-4-11-9(7-10)5-6-18-11/h3-8H,1-2H3,(H,15,17)
InChIKeyDUIMOEPHVTVQIL-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.27
Rot. Bonds2

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

4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 65473939) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID65473939
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc2sccc2c1
InChIInChI=1S/C13H13N3S2/c1-8(2)12-14-15-13(17)16(12)10-3-4-11-9(7-10)5-6-18-11/h3-8H,1-2H3,(H,15,17)
InChIKeyDUIMOEPHVTVQIL-UHFFFAOYSA-N
XLogP4.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.27
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-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 65473939) is 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DUIMOEPHVTVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-8(2)12-14-15-13(17)16(12)10-3-4-11-9(7-10)5-6-18-11/h3-8H,1-2H3,(H,15,17).
What are the key properties of 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65473939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).