5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole

C10H13F4N3 — CID 79659739

IUPAC5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C10H13F4N3/c11-8(12)10(13,14)9-15-7(16-17-9)6-4-2-1-3-5-6/h6,8H,1-5H2,(H,15,16,17)
InChIKeyDEILTMLNIWUNCQ-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.21
Rot. Bonds3

About 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole

5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole (PubChem CID 79659739) has the molecular formula C10H13F4N3 and a molecular weight of 251.23 g/mol. Its IUPAC name is 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
PubChem CID79659739
Molecular FormulaC10H13F4N3
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C10H13F4N3/c11-8(12)10(13,14)9-15-7(16-17-9)6-4-2-1-3-5-6/h6,8H,1-5H2,(H,15,16,17)
InChIKeyDEILTMLNIWUNCQ-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole (CID 79659739) is 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole is FC(F)C(F)(F)c1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
The InChIKey is DEILTMLNIWUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N3/c11-8(12)10(13,14)9-15-7(16-17-9)6-4-2-1-3-5-6/h6,8H,1-5H2,(H,15,16,17).
What are the key properties of 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole has a molecular weight of 251.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79659739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).