1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

C13H15F3N4O — CID 84597726

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)Cn1ncnc1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H15F3N4O/c1-9(2)6-20-11(17-8-18-20)7-19-5-3-4-10(12(19)21)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyGGVBYYOFUFPHOK-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.16
Rot. Bonds4

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 84597726) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID84597726
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)Cn1ncnc1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H15F3N4O/c1-9(2)6-20-11(17-8-18-20)7-19-5-3-4-10(12(19)21)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyGGVBYYOFUFPHOK-UHFFFAOYSA-N
XLogP2.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72883395
1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72862897
4-Methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile
CID 86790823
3-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
CID 115969414
1-methyl-5-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
CID 129609142
(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 139455312
1-[(1-Propyltetrazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
CID 47020760
1-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)pyridin-2(1H)-one
CID 72841459
1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72860657
1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72865575
1-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one
CID 72875534
1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72886344

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 84597726) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is CC(C)Cn1ncnc1Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is GGVBYYOFUFPHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-9(2)6-20-11(17-8-18-20)7-19-5-3-4-10(12(19)21)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 300.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 84597726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).