2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one

C15H17ClF2N4O3 — CID 158445086

IUPAC2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
SMILESCC(F)(F)[C@@H](O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CN)c1=O
InChIInChI=1S/C15H17ClF2N4O3/c1-15(17,18)12(24)8-21-13(9-2-4-10(16)5-3-9)20-22(14(21)25)7-11(23)6-19/h2-5,12,24H,6-8,19H2,1H3/t12-/m0/s1
InChIKeyHDHGODNJCZVSGL-LBPRGKRZSA-N
MW374.78 g/mol
LogP0.91
Rot. Bonds7

About 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one

2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one (PubChem CID 158445086) has the molecular formula C15H17ClF2N4O3 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
PubChem CID158445086
Molecular FormulaC15H17ClF2N4O3
Molecular Weight374.78 g/mol
Exact Mass374.10
IUPAC Name2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
SMILESCC(F)(F)[C@@H](O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CN)c1=O
InChIInChI=1S/C15H17ClF2N4O3/c1-15(17,18)12(24)8-21-13(9-2-4-10(16)5-3-9)20-22(14(21)25)7-11(23)6-19/h2-5,12,24H,6-8,19H2,1H3/t12-/m0/s1
InChIKeyHDHGODNJCZVSGL-LBPRGKRZSA-N
XLogP0.91
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
CID 145395332
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160752621
[2-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
CID 68646348
methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate
CID 162575617
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
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate
CID 59536844
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
CID 145075298
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]methanesulfonamide
CID 159223246
[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate
CID 162164992
[(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one (CID 158445086) is 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one is CC(F)(F)[C@@H](O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CN)c1=O.
What is the InChIKey of 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one?
The InChIKey is HDHGODNJCZVSGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClF2N4O3/c1-15(17,18)12(24)8-21-13(9-2-4-10(16)5-3-9)20-22(14(21)25)7-11(23)6-19/h2-5,12,24H,6-8,19H2,1H3/t12-/m0/s1.
What are the key properties of 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one?
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one has a molecular weight of 374.78 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158445086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).