5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C13H18F3N3O — CID 131950582

IUPAC5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(C2CC=CCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O/c1-20-8-7-11-17-12(10-5-3-2-4-6-10)19(18-11)9-13(14,15)16/h2-3,10H,4-9H2,1H3
InChIKeyKKOGPVCVLNKEGT-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.85
Rot. Bonds5

About 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131950582) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131950582
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(C2CC=CCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O/c1-20-8-7-11-17-12(10-5-3-2-4-6-10)19(18-11)9-13(14,15)16/h2-3,10H,4-9H2,1H3
InChIKeyKKOGPVCVLNKEGT-UHFFFAOYSA-N
XLogP2.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131950582) is 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COCCc1nc(C2CC=CCC2)n(CC(F)(F)F)n1.
What is the InChIKey of 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is KKOGPVCVLNKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-20-8-7-11-17-12(10-5-3-2-4-6-10)19(18-11)9-13(14,15)16/h2-3,10H,4-9H2,1H3.
What are the key properties of 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 289.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-3-en-1-yl-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131950582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).