2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one

C17H21F2N3O2 — CID 18657633

IUPAC2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one
SMILESCC(C)CCn1cnn([C@H](C)[C@@]2(c3ccc(F)cc3F)CO2)c1=O
InChIInChI=1S/C17H21F2N3O2/c1-11(2)6-7-21-10-20-22(16(21)23)12(3)17(9-24-17)14-5-4-13(18)8-15(14)19/h4-5,8,10-12H,6-7,9H2,1-3H3/t12-,17-/m1/s1
InChIKeyINALODLBKBRNBO-SJKOYZFVSA-N
MW337.37 g/mol
LogP2.86
Rot. Bonds6

About 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one

2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one (PubChem CID 18657633) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one
PubChem CID18657633
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one
SMILESCC(C)CCn1cnn([C@H](C)[C@@]2(c3ccc(F)cc3F)CO2)c1=O
InChIInChI=1S/C17H21F2N3O2/c1-11(2)6-7-21-10-20-22(16(21)23)12(3)17(9-24-17)14-5-4-13(18)8-15(14)19/h4-5,8,10-12H,6-7,9H2,1-3H3/t12-,17-/m1/s1
InChIKeyINALODLBKBRNBO-SJKOYZFVSA-N
XLogP2.86
TPSA52.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one (CID 18657633) is 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one is CC(C)CCn1cnn([C@H](C)[C@@]2(c3ccc(F)cc3F)CO2)c1=O.
What is the InChIKey of 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one?
The InChIKey is INALODLBKBRNBO-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-11(2)6-7-21-10-20-22(16(21)23)12(3)17(9-24-17)14-5-4-13(18)8-15(14)19/h4-5,8,10-12H,6-7,9H2,1-3H3/t12-,17-/m1/s1.
What are the key properties of 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one?
2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one has a molecular weight of 337.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 18657633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).