4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C10H13N3S2 — CID 29073824

IUPAC4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3S2/c1-2-3-6-13-9(11-12-10(13)14)8-5-4-7-15-8/h4-5,7H,2-3,6H2,1H3,(H,12,14)
InChIKeyYWKFUZDTIMITSZ-UHFFFAOYSA-N
MW239.37 g/mol
LogP3.47
Rot. Bonds4

About 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29073824) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29073824
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3S2/c1-2-3-6-13-9(11-12-10(13)14)8-5-4-7-15-8/h4-5,7H,2-3,6H2,1H3,(H,12,14)
InChIKeyYWKFUZDTIMITSZ-UHFFFAOYSA-N
XLogP3.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 53.47
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-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 29073824) is 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YWKFUZDTIMITSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-2-3-6-13-9(11-12-10(13)14)8-5-4-7-15-8/h4-5,7H,2-3,6H2,1H3,(H,12,14).
What are the key properties of 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).