1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole

C18H14ClF2N3O2 — CID 19373645

IUPAC1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole
SMILESCC(Oc1ncnn1-c1ccc(Cl)cc1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C18H14ClF2N3O2/c1-11(18(9-25-18)15-7-4-13(20)8-16(15)21)26-17-22-10-23-24(17)14-5-2-12(19)3-6-14/h2-8,10-11H,9H2,1H3
InChIKeyNFRRCAJOVINYSK-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.89
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole

1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole (PubChem CID 19373645) has the molecular formula C18H14ClF2N3O2 and a molecular weight of 377.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole
PubChem CID19373645
Molecular FormulaC18H14ClF2N3O2
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole
SMILESCC(Oc1ncnn1-c1ccc(Cl)cc1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C18H14ClF2N3O2/c1-11(18(9-25-18)15-7-4-13(20)8-16(15)21)26-17-22-10-23-24(17)14-5-2-12(19)3-6-14/h2-8,10-11H,9H2,1H3
InChIKeyNFRRCAJOVINYSK-UHFFFAOYSA-N
XLogP3.89
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.89
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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Related Compounds

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one
CID 10737333
(1S)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethanol
CID 10899632
[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate
CID 10758948
[(1R)-1-[2-(2,5-difluorophenyl)oxiran-2-yl]ethoxy]phosphane
CID 59970524
(2S)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propan-1-ol
CID 139793678
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one
CID 10790126
2-[(1S)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]oxane
CID 10085270
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 15285741
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one
CID 101073291
7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 101379682
2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one
CID 18657633
(2S)-2-(2,4-difluorophenyl)-2-methyloxirane
CID 123185465

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole?
The IUPAC name of 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole (CID 19373645) is 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole is CC(Oc1ncnn1-c1ccc(Cl)cc1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole?
The InChIKey is NFRRCAJOVINYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2/c1-11(18(9-25-18)15-7-4-13(20)8-16(15)21)26-17-22-10-23-24(17)14-5-2-12(19)3-6-14/h2-8,10-11H,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole?
1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole has a molecular weight of 377.78 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole is sourced from PubChem (CID 19373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).