2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C8H10F3N3O3 — CID 90542324

IUPAC2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC2OCCO2)c1=O
InChIInChI=1S/C8H10F3N3O3/c1-13-6(8(9,10)11)12-14(7(13)15)4-5-16-2-3-17-5/h5H,2-4H2,1H3
InChIKeyPSIQETSXTTWMFC-UHFFFAOYSA-N
MW253.18 g/mol
LogP-0.03
Rot. Bonds2

About 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 90542324) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID90542324
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC2OCCO2)c1=O
InChIInChI=1S/C8H10F3N3O3/c1-13-6(8(9,10)11)12-14(7(13)15)4-5-16-2-3-17-5/h5H,2-4H2,1H3
InChIKeyPSIQETSXTTWMFC-UHFFFAOYSA-N
XLogP-0.03
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 90542324) is 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(CC2OCCO2)c1=O.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is PSIQETSXTTWMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-13-6(8(9,10)11)12-14(7(13)15)4-5-16-2-3-17-5/h5H,2-4H2,1H3.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 253.18 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 90542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).