1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C10H14F3N3O2 — CID 103146827

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCn1ncnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-16-9(14-7-15-16)5-8(17)3-4-18-6-10(11,12)13/h7H,2-6H2,1H3
InChIKeyBRDHFCDSMDKQFL-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.38
Rot. Bonds7

About 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146827) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146827
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCn1ncnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-16-9(14-7-15-16)5-8(17)3-4-18-6-10(11,12)13/h7H,2-6H2,1H3
InChIKeyBRDHFCDSMDKQFL-UHFFFAOYSA-N
XLogP1.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591587
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105111466
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146827) is 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is CCn1ncnc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is BRDHFCDSMDKQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-2-16-9(14-7-15-16)5-8(17)3-4-18-6-10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 265.23 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).