3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole

C18H27N3S — CID 11232371

IUPAC3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C18H27N3S/c1-2-3-4-5-6-7-8-12-15-22-18-19-17(20-21-18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3,(H,19,20,21)
InChIKeyVGEOYJAXODSCEH-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.70
Rot. Bonds11

About 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole

3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole (PubChem CID 11232371) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole
PubChem CID11232371
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C18H27N3S/c1-2-3-4-5-6-7-8-12-15-22-18-19-17(20-21-18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3,(H,19,20,21)
InChIKeyVGEOYJAXODSCEH-UHFFFAOYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.70
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 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole (CID 11232371) is 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole is CCCCCCCCCCSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The InChIKey is VGEOYJAXODSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-2-3-4-5-6-7-8-12-15-22-18-19-17(20-21-18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3,(H,19,20,21).
What are the key properties of 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole?
3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole has a molecular weight of 317.50 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylsulfanyl-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 11232371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).