4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole

C11H17F2N3 — CID 59287295

IUPAC4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(C(C)(F)F)n1C1CCCCC1
InChIInChI=1S/C11H17F2N3/c1-8-14-15-10(11(2,12)13)16(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3
InChIKeyQLNXCIIGLXQLNO-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.20
Rot. Bonds2

About 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole

4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole (PubChem CID 59287295) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
PubChem CID59287295
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(C(C)(F)F)n1C1CCCCC1
InChIInChI=1S/C11H17F2N3/c1-8-14-15-10(11(2,12)13)16(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3
InChIKeyQLNXCIIGLXQLNO-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole (CID 59287295) is 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole is Cc1nnc(C(C)(F)F)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole?
The InChIKey is QLNXCIIGLXQLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-8-14-15-10(11(2,12)13)16(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole?
4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole has a molecular weight of 229.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 59287295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).