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

C16H15ClF3N7O3 — CID 146479326

IUPAC2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1N
InChIInChI=1S/C16H15ClF3N7O3/c1-8(28)13-22-12(23-27(13)21)7-26-15(30)25(6-11(29)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9/h2-5,8,28H,6-7,21H2,1H3
InChIKeyCBIMPXQCZUCUQZ-UHFFFAOYSA-N
MW445.79 g/mol
LogP0.90
Rot. Bonds6

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

2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one (PubChem CID 146479326) has the molecular formula C16H15ClF3N7O3 and a molecular weight of 445.79 g/mol. Its IUPAC name is 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
PubChem CID146479326
Molecular FormulaC16H15ClF3N7O3
Molecular Weight445.79 g/mol
Exact Mass445.09
IUPAC Name2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1N
InChIInChI=1S/C16H15ClF3N7O3/c1-8(28)13-22-12(23-27(13)21)7-26-15(30)25(6-11(29)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9/h2-5,8,28H,6-7,21H2,1H3
InChIKeyCBIMPXQCZUCUQZ-UHFFFAOYSA-N
XLogP0.90
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
CID 138629456
2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 147651382
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301540
5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301518
5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301539
2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 138608541
2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 147885257
2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564138
2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155071336
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(1-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 139579577
[(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate
CID 154572178
5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 158987912

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one (CID 146479326) is 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one is CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1N.
What is the InChIKey of 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The InChIKey is CBIMPXQCZUCUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N7O3/c1-8(28)13-22-12(23-27(13)21)7-26-15(30)25(6-11(29)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9/h2-5,8,28H,6-7,21H2,1H3.
What are the key properties of 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one has a molecular weight of 445.79 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 146479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).