4-hexylsulfanyl-2H-triazole

C8H15N3S — CID 54481011

IUPAC4-hexylsulfanyl-2H-triazole
SMILESCCCCCCSc1cn[nH]n1
InChIInChI=1S/C8H15N3S/c1-2-3-4-5-6-12-8-7-9-11-10-8/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyXOZNSOHACFXBDL-UHFFFAOYSA-N
MW185.30 g/mol
LogP2.48
Rot. Bonds6

About 4-hexylsulfanyl-2H-triazole

4-hexylsulfanyl-2H-triazole (PubChem CID 54481011) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-hexylsulfanyl-2H-triazole.

Molecular Properties

Compound Name4-hexylsulfanyl-2H-triazole
PubChem CID54481011
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-hexylsulfanyl-2H-triazole
SMILESCCCCCCSc1cn[nH]n1
InChIInChI=1S/C8H15N3S/c1-2-3-4-5-6-12-8-7-9-11-10-8/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyXOZNSOHACFXBDL-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanyl-2H-triazole?
The IUPAC name of 4-hexylsulfanyl-2H-triazole (CID 54481011) is 4-hexylsulfanyl-2H-triazole.
What is the SMILES notation for 4-hexylsulfanyl-2H-triazole?
The canonical SMILES for 4-hexylsulfanyl-2H-triazole is CCCCCCSc1cn[nH]n1.
What is the InChIKey of 4-hexylsulfanyl-2H-triazole?
The InChIKey is XOZNSOHACFXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-2-3-4-5-6-12-8-7-9-11-10-8/h7H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 4-hexylsulfanyl-2H-triazole?
4-hexylsulfanyl-2H-triazole has a molecular weight of 185.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-2H-triazole is sourced from PubChem (CID 54481011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).