5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C16H13ClF6N6O2 — CID 134460140

IUPAC5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(C(O)C(F)(F)F)n[nH]2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C16H13ClF6N6O2/c17-9-3-1-8(2-4-9)13-27-29(14(31)28(13)6-5-15(18,19)20)7-10-24-12(26-25-10)11(30)16(21,22)23/h1-4,11,30H,5-7H2,(H,24,25,26)
InChIKeyVFIYJPARNMWEJW-UHFFFAOYSA-N
MW470.76 g/mol
LogP3.08
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 134460140) has the molecular formula C16H13ClF6N6O2 and a molecular weight of 470.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID134460140
Molecular FormulaC16H13ClF6N6O2
Molecular Weight470.76 g/mol
Exact Mass470.07
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(C(O)C(F)(F)F)n[nH]2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C16H13ClF6N6O2/c17-9-3-1-8(2-4-9)13-27-29(14(31)28(13)6-5-15(18,19)20)7-10-24-12(26-25-10)11(30)16(21,22)23/h1-4,11,30H,5-7H2,(H,24,25,26)
InChIKeyVFIYJPARNMWEJW-UHFFFAOYSA-N
XLogP3.08
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.76
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 129090435
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide
CID 142563925
2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
CID 129090471
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075295
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075296
5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075303
5-[[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]amino]piperidin-2-one
CID 142564071
5-[[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]amino]piperidin-2-one
CID 155045440
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 91430191
4-(4-chlorophenyl)-1-[[3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297097
4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 129090483
[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
CID 118040939

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 134460140) is 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(C(O)C(F)(F)F)n[nH]2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is VFIYJPARNMWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF6N6O2/c17-9-3-1-8(2-4-9)13-27-29(14(31)28(13)6-5-15(18,19)20)7-10-24-12(26-25-10)11(30)16(21,22)23/h1-4,11,30H,5-7H2,(H,24,25,26).
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 470.76 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 134460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).