4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione

C20H28F3N3S — CID 2743642

IUPAC4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCc1n[nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H28F3N3S/c1-2-3-4-5-6-7-8-9-10-15-18-24-25-19(27)26(18)17-14-12-11-13-16(17)20(21,22)23/h11-14H,2-10,15H2,1H3,(H,25,27)
InChIKeyQTDLPVFLSNWEIY-UHFFFAOYSA-N
MW399.53 g/mol
LogP7.02
Rot. Bonds11

About 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione

4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione (PubChem CID 2743642) has the molecular formula C20H28F3N3S and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione
PubChem CID2743642
Molecular FormulaC20H28F3N3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC Name4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCc1n[nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H28F3N3S/c1-2-3-4-5-6-7-8-9-10-15-18-24-25-19(27)26(18)17-14-12-11-13-16(17)20(21,22)23/h11-14H,2-10,15H2,1H3,(H,25,27)
InChIKeyQTDLPVFLSNWEIY-UHFFFAOYSA-N
XLogP7.02
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione (CID 2743642) is 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCc1n[nH]c(=S)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QTDLPVFLSNWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3S/c1-2-3-4-5-6-7-8-9-10-15-18-24-25-19(27)26(18)17-14-12-11-13-16(17)20(21,22)23/h11-14H,2-10,15H2,1H3,(H,25,27).
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione?
4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 399.53 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]-3-undecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2743642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).