5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole

C14H25N3S — CID 68952133

IUPAC5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-13(16-17-14)12-9-6-5-7-10-12/h12H,2-11H2,1H3,(H,15,16,17)
InChIKeyPIRRYQJZOWUDEE-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.52
Rot. Bonds7

About 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole

5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole (PubChem CID 68952133) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole
PubChem CID68952133
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-13(16-17-14)12-9-6-5-7-10-12/h12H,2-11H2,1H3,(H,15,16,17)
InChIKeyPIRRYQJZOWUDEE-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.52
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 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole (CID 68952133) is 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole is CCCCCCSc1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The InChIKey is PIRRYQJZOWUDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-3-4-8-11-18-14-15-13(16-17-14)12-9-6-5-7-10-12/h12H,2-11H2,1H3,(H,15,16,17).
What are the key properties of 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole?
5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole has a molecular weight of 267.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-hexylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 68952133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).