2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C14H13F3N4O2 — CID 71793624

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC(=O)N2CCc3ccccc32)c1=O
InChIInChI=1S/C14H13F3N4O2/c1-19-12(14(15,16)17)18-21(13(19)23)8-11(22)20-7-6-9-4-2-3-5-10(9)20/h2-5H,6-8H2,1H3
InChIKeyKMVZIDVWKAXJOD-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.19
Rot. Bonds2

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 71793624) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID71793624
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CC(=O)N2CCc3ccccc32)c1=O
InChIInChI=1S/C14H13F3N4O2/c1-19-12(14(15,16)17)18-21(13(19)23)8-11(22)20-7-6-9-4-2-3-5-10(9)20/h2-5H,6-8H2,1H3
InChIKeyKMVZIDVWKAXJOD-UHFFFAOYSA-N
XLogP1.19
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 71793624) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(CC(=O)N2CCc3ccccc32)c1=O.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KMVZIDVWKAXJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-19-12(14(15,16)17)18-21(13(19)23)8-11(22)20-7-6-9-4-2-3-5-10(9)20/h2-5H,6-8H2,1H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 326.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71793624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).