2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol

C16H21ClF3N3O4 — CID 145395332

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
SMILESCC.CO.O=CCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C13H11ClF3N3O3.C2H6.CH4O/c14-9-3-1-8(2-4-9)11-18-20(5-6-21)12(23)19(11)7-10(22)13(15,16)17;2*1-2/h1-4,6,10,22H,5,7H2;1-2H3;2H,1H3
InChIKeyJDLDNHSQPNFAQA-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.12
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol (PubChem CID 145395332) has the molecular formula C16H21ClF3N3O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
PubChem CID145395332
Molecular FormulaC16H21ClF3N3O4
Molecular Weight411.81 g/mol
Exact Mass411.12
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
SMILESCC.CO.O=CCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C13H11ClF3N3O3.C2H6.CH4O/c14-9-3-1-8(2-4-9)11-18-20(5-6-21)12(23)19(11)7-10(22)13(15,16)17;2*1-2/h1-4,6,10,22H,5,7H2;1-2H3;2H,1H3
InChIKeyJDLDNHSQPNFAQA-UHFFFAOYSA-N
XLogP2.12
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
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
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086
2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 123882317
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde
CID 143582194
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
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
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-[[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
2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide
CID 147803004
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)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
CID 86690916

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol (CID 145395332) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol is CC.CO.O=CCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol?
The InChIKey is JDLDNHSQPNFAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3.C2H6.CH4O/c14-9-3-1-8(2-4-9)11-18-20(5-6-21)12(23)19(11)7-10(22)13(15,16)17;2*1-2/h1-4,6,10,22H,5,7H2;1-2H3;2H,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol has a molecular weight of 411.81 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol is sourced from PubChem (CID 145395332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).