1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one

C17H13F3N4O2 — CID 10737333

IUPAC1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C17H13F3N4O2/c1-10(17(9-26-17)14-7-4-12(19)8-15(14)20)23-16(25)24(22-21-23)13-5-2-11(18)3-6-13/h2-8,10H,9H2,1H3/t10-,17-/m1/s1
InChIKeyUOXKTOCIRCYJJY-BMLIUANNSA-N
MW362.31 g/mol
LogP2.33
Rot. Bonds4

About 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one (PubChem CID 10737333) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one
PubChem CID10737333
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C17H13F3N4O2/c1-10(17(9-26-17)14-7-4-12(19)8-15(14)20)23-16(25)24(22-21-23)13-5-2-11(18)3-6-13/h2-8,10H,9H2,1H3/t10-,17-/m1/s1
InChIKeyUOXKTOCIRCYJJY-BMLIUANNSA-N
XLogP2.33
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one?
The IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one (CID 10737333) is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one.
What is the SMILES notation for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one?
The canonical SMILES for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one is C[C@@H](n1nnn(-c2ccc(F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one?
The InChIKey is UOXKTOCIRCYJJY-BMLIUANNSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-10(17(9-26-17)14-7-4-12(19)8-15(14)20)23-16(25)24(22-21-23)13-5-2-11(18)3-6-13/h2-8,10H,9H2,1H3/t10-,17-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one?
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one has a molecular weight of 362.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one is sourced from PubChem (CID 10737333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).