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

C14H19N3S2 — CID 5197412

IUPAC4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-2-3-8-17-13(15-16-14(17)18)11-9-19-12-7-5-4-6-10(11)12/h9H,2-8H2,1H3,(H,16,18)
InChIKeySVWIIRUCJGMRDH-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.35
Rot. Bonds4

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

4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5197412) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5197412
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-2-3-8-17-13(15-16-14(17)18)11-9-19-12-7-5-4-6-10(11)12/h9H,2-8H2,1H3,(H,16,18)
InChIKeySVWIIRUCJGMRDH-UHFFFAOYSA-N
XLogP4.35
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.35
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-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 5197412) is 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SVWIIRUCJGMRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c1-2-3-8-17-13(15-16-14(17)18)11-9-19-12-7-5-4-6-10(11)12/h9H,2-8H2,1H3,(H,16,18).
What are the key properties of 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 293.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5197412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).