1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole

C14H25N3S — CID 91286052

IUPAC1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole
SMILESCCCCCCSc1ncnn1C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-12-16-17(14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3
InChIKeyOSWMILQPXPPYNW-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.46
Rot. Bonds7

About 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole

1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole (PubChem CID 91286052) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole
PubChem CID91286052
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole
SMILESCCCCCCSc1ncnn1C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-12-16-17(14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3
InChIKeyOSWMILQPXPPYNW-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole (CID 91286052) is 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole is CCCCCCSc1ncnn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole?
The InChIKey is OSWMILQPXPPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-12-16-17(14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3.
What are the key properties of 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole?
1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole has a molecular weight of 267.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-hexylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 91286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).