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

C12H17N3S2 — CID 2366372

IUPAC4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H17N3S2/c1-2-3-4-5-8-15-11(13-14-12(15)16)10-7-6-9-17-10/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeyVFXXQDUIKBULRC-UHFFFAOYSA-N
MW267.42 g/mol
LogP4.25
Rot. Bonds6

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

4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2366372) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2366372
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H17N3S2/c1-2-3-4-5-8-15-11(13-14-12(15)16)10-7-6-9-17-10/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeyVFXXQDUIKBULRC-UHFFFAOYSA-N
XLogP4.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2366372) is 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CCCCCCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VFXXQDUIKBULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-2-3-4-5-8-15-11(13-14-12(15)16)10-7-6-9-17-10/h6-7,9H,2-5,8H2,1H3,(H,14,16).
What are the key properties of 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2366372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).