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

C12H13F3N4O — CID 72865575

IUPAC1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cnnc1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H13F3N4O/c1-8(2)19-7-16-17-10(19)6-18-5-3-4-9(11(18)20)12(13,14)15/h3-5,7-8H,6H2,1-2H3
InChIKeyDHSHBHDHDBDPBW-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.09
Rot. Bonds3

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

1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72865575) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72865575
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cnnc1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H13F3N4O/c1-8(2)19-7-16-17-10(19)6-18-5-3-4-9(11(18)20)12(13,14)15/h3-5,7-8H,6H2,1-2H3
InChIKeyDHSHBHDHDBDPBW-UHFFFAOYSA-N
XLogP2.09
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (CID 72865575) is 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is CC(C)n1cnnc1Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is DHSHBHDHDBDPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-8(2)19-7-16-17-10(19)6-18-5-3-4-9(11(18)20)12(13,14)15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 286.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72865575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).