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

C9H14F3N3O — CID 103213665

IUPAC4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCCCn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-4-15-7-13-14-8(15)3-5-16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeySTMSSXCZBGMZGL-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.81
Rot. Bonds6

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

4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213665) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213665
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCCCn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-4-15-7-13-14-8(15)3-5-16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeySTMSSXCZBGMZGL-UHFFFAOYSA-N
XLogP1.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.81
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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Related Compounds

4-Propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115393820
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671
3-(Difluoromethyl)-4-propyl-1,2,4-triazole
CID 115395069
3-Ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 122678546
3-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 146430979
Ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031096
(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 164920643
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
(1S)-1-[4-(1,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 175493668
4-Ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875276

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213665) is 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CCCn1cnnc1CCOCC(F)(F)F.
What is the InChIKey of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is STMSSXCZBGMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-4-15-7-13-14-8(15)3-5-16-6-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 237.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).