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

C10H9F3N4O — CID 72860657

IUPAC1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1CCn1cnnc1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)8-2-1-3-17(9(8)18)5-4-16-6-14-15-7-16/h1-3,6-7H,4-5H2
InChIKeyQTFNAHRJJWAOLM-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.16
Rot. Bonds3

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

1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72860657) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72860657
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1CCn1cnnc1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)8-2-1-3-17(9(8)18)5-4-16-6-14-15-7-16/h1-3,6-7H,4-5H2
InChIKeyQTFNAHRJJWAOLM-UHFFFAOYSA-N
XLogP1.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (CID 72860657) is 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is O=c1c(C(F)(F)F)cccn1CCn1cnnc1.
What is the InChIKey of 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is QTFNAHRJJWAOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c11-10(12,13)8-2-1-3-17(9(8)18)5-4-16-6-14-15-7-16/h1-3,6-7H,4-5H2.
What are the key properties of 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 258.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72860657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).