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

C15H21N3S2 — CID 3430262

IUPAC4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C15H21N3S2/c1-3-4-7-18-14(16-17-15(18)19)12-9-20-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyQKXHMCGQQAEFLP-UHFFFAOYSA-N
MW307.49 g/mol
LogP4.59
Rot. Bonds4

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

4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3430262) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3430262
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Name4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C15H21N3S2/c1-3-4-7-18-14(16-17-15(18)19)12-9-20-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyQKXHMCGQQAEFLP-UHFFFAOYSA-N
XLogP4.59
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 54.59
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-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 3430262) is 4-butyl-3-(6-methyl-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-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QKXHMCGQQAEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-3-4-7-18-14(16-17-15(18)19)12-9-20-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19).
What are the key properties of 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 307.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3430262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).