1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C10H14F3N3O2 — CID 103214219

IUPAC1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCCn1ncnc1CC(=O)COCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-3-16-9(14-7-15-16)4-8(17)5-18-6-10(11,12)13/h7H,2-6H2,1H3
InChIKeyCUPUHXAHCCNDBY-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.38
Rot. Bonds7

About 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214219) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214219
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCCn1ncnc1CC(=O)COCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-3-16-9(14-7-15-16)4-8(17)5-18-6-10(11,12)13/h7H,2-6H2,1H3
InChIKeyCUPUHXAHCCNDBY-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

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215703
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312099
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304

Frequently Asked Questions

What is the IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214219) is 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is CCCn1ncnc1CC(=O)COCC(F)(F)F.
What is the InChIKey of 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is CUPUHXAHCCNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-2-3-16-9(14-7-15-16)4-8(17)5-18-6-10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-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-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).