3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

C10H17F2N3O — CID 103213672

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCOCC(F)F
InChIInChI=1S/C10H17F2N3O/c1-8(2)5-15-7-13-14-10(15)3-4-16-6-9(11)12/h7-9H,3-6H2,1-2H3
InChIKeyCMPJJWQSIRQDOX-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.76
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 103213672) has the molecular formula C10H17F2N3O and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID103213672
Molecular FormulaC10H17F2N3O
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCOCC(F)F
InChIInChI=1S/C10H17F2N3O/c1-8(2)5-15-7-13-14-10(15)3-4-16-6-9(11)12/h7-9H,3-6H2,1-2H3
InChIKeyCMPJJWQSIRQDOX-UHFFFAOYSA-N
XLogP1.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 103213672) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is CMPJJWQSIRQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3O/c1-8(2)5-15-7-13-14-10(15)3-4-16-6-9(11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 233.26 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 103213672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).