5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C19H20ClF6N3O — CID 175547921

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC(F)C(F)F)nc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H20ClF6N3O/c20-13-2-1-3-14(21)12(13)8-16-27-29(10-15(22)17(23)24)18(30)28(16)9-11-4-6-19(25,26)7-5-11/h1-3,11,15,17H,4-10H2
InChIKeyJPYIOGYFWXFIID-UHFFFAOYSA-N
MW455.83 g/mol
LogP4.86
Rot. Bonds7

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 175547921) has the molecular formula C19H20ClF6N3O and a molecular weight of 455.83 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID175547921
Molecular FormulaC19H20ClF6N3O
Molecular Weight455.83 g/mol
Exact Mass455.12
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC(F)C(F)F)nc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H20ClF6N3O/c20-13-2-1-3-14(21)12(13)8-16-27-29(10-15(22)17(23)24)18(30)28(16)9-11-4-6-19(25,26)7-5-11/h1-3,11,15,17H,4-10H2
InChIKeyJPYIOGYFWXFIID-UHFFFAOYSA-N
XLogP4.86
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 159522457
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
CID 167496179
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
CID 135368967
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 175547921) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(CC(F)C(F)F)nc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is JPYIOGYFWXFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF6N3O/c20-13-2-1-3-14(21)12(13)8-16-27-29(10-15(22)17(23)24)18(30)28(16)9-11-4-6-19(25,26)7-5-11/h1-3,11,15,17H,4-10H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 455.83 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 175547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).