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

C10H16F3N3O — CID 103213671

IUPAC4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-8(2)5-16-7-14-15-9(16)3-4-17-6-10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyPPQWYLIVRJVXIY-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.06
Rot. Bonds6

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

4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213671) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213671
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-8(2)5-16-7-14-15-9(16)3-4-17-6-10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyPPQWYLIVRJVXIY-UHFFFAOYSA-N
XLogP2.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.06
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 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213671) is 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CC(C)Cn1cnnc1CCOCC(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is PPQWYLIVRJVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-8(2)5-16-7-14-15-9(16)3-4-17-6-10(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 251.25 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).