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

C13H17N3S2 — CID 4558276

IUPAC4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C13H17N3S2/c1-3-16-12(14-15-13(16)17)10-7-18-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyUYBKIDBXIWDHQS-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.81
Rot. Bonds2

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

4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4558276) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4558276
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C13H17N3S2/c1-3-16-12(14-15-13(16)17)10-7-18-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyUYBKIDBXIWDHQS-UHFFFAOYSA-N
XLogP3.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione
CID 40595604
2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27518214
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722804
methyl 2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19723090
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 4501616
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722749
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722766
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19722785
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19722745
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
3-(chloromethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene
CID 82025068
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722748

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 4558276) is 4-ethyl-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-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UYBKIDBXIWDHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-3-16-12(14-15-13(16)17)10-7-18-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4558276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).