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

C8H10F3N3O2 — CID 107047665

IUPAC1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCn1cc(CC(=O)COCC(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-6(12-13-14)2-7(15)4-16-5-8(9,10)11/h3H,2,4-5H2,1H3
InChIKeyFLJDMVUUIFCDFJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.51
Rot. Bonds5

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

1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 107047665) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID107047665
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCn1cc(CC(=O)COCC(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-6(12-13-14)2-7(15)4-16-5-8(9,10)11/h3H,2,4-5H2,1H3
InChIKeyFLJDMVUUIFCDFJ-UHFFFAOYSA-N
XLogP0.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 107047665) is 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is Cn1cc(CC(=O)COCC(F)(F)F)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is FLJDMVUUIFCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-14-3-6(12-13-14)2-7(15)4-16-5-8(9,10)11/h3H,2,4-5H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 237.18 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 107047665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).