1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C9H12F3N3O2 — CID 107047575

IUPAC1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCn1cc(CC(=O)CCOCC(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O2/c1-15-5-7(13-14-15)4-8(16)2-3-17-6-9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyZXPLAHGEAYTVIF-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.90
Rot. Bonds6

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

1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 107047575) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID107047575
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCn1cc(CC(=O)CCOCC(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O2/c1-15-5-7(13-14-15)4-8(16)2-3-17-6-9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyZXPLAHGEAYTVIF-UHFFFAOYSA-N
XLogP0.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-Trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 107046921
1,1,1-trifluoro-3-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-one
CID 107047005
5,5,5-Trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047297
1,1-Difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047436
4-(2,2-Difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107047577
1-(1-Methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 107047665
1-(1-Methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 107047667
3,3,4,4-Tetrafluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 108053646
3,3,4,4,4-Pentafluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 108096071
2-(1-Ethyltriazol-4-yl)-1-(oxiran-2-yl)ethanone
CID 88393787
4-[1-[2-(3-Oxobutoxy)ethyl]triazol-4-yl]butan-2-one
CID 121357463
1-[2-[4-(3-Oxobutyl)triazol-1-yl]ethoxy]pentan-3-one
CID 132176911

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 107047575) is 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is Cn1cc(CC(=O)CCOCC(F)(F)F)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is ZXPLAHGEAYTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-15-5-7(13-14-15)4-8(16)2-3-17-6-9(10,11)12/h5H,2-4,6H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 251.21 g/mol, XLogP of 0.90, 6 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)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 107047575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).