2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine

C19H18Cl2N4O — CID 88692892

IUPAC2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine
SMILESClc1ccc(/C(=N\CCCOc2ccccc2)C(Cl)n2cncn2)cc1
InChIInChI=1S/C19H18Cl2N4O/c20-16-9-7-15(8-10-16)18(19(21)25-14-22-13-24-25)23-11-4-12-26-17-5-2-1-3-6-17/h1-3,5-10,13-14,19H,4,11-12H2/b23-18+
InChIKeySPLUBBJVEIHQJK-PTGBLXJZSA-N
MW389.29 g/mol
LogP4.63
Rot. Bonds8

About 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine

2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine (PubChem CID 88692892) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine.

Molecular Properties

Compound Name2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine
PubChem CID88692892
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine
SMILESClc1ccc(/C(=N\CCCOc2ccccc2)C(Cl)n2cncn2)cc1
InChIInChI=1S/C19H18Cl2N4O/c20-16-9-7-15(8-10-16)18(19(21)25-14-22-13-24-25)23-11-4-12-26-17-5-2-1-3-6-17/h1-3,5-10,13-14,19H,4,11-12H2/b23-18+
InChIKeySPLUBBJVEIHQJK-PTGBLXJZSA-N
XLogP4.63
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655163
1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
CID 166214261
N'-(3-phenoxypropyl)propanimidamide
CID 63175356
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655159
N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide
CID 6342903
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 22158412
5-[3-(4-chlorophenoxy)propoxy]pyridine-3-carboxylic acid
CID 63852389
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2982109
1-[4-(4-chlorophenyl)phenyl]-N-(2-phenoxyethoxy)propan-1-imine
CID 173205726
(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 40530681
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine?
The IUPAC name of 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine (CID 88692892) is 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine.
What is the SMILES notation for 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine?
The canonical SMILES for 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine is Clc1ccc(/C(=N\CCCOc2ccccc2)C(Cl)n2cncn2)cc1.
What is the InChIKey of 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine?
The InChIKey is SPLUBBJVEIHQJK-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c20-16-9-7-15(8-10-16)18(19(21)25-14-22-13-24-25)23-11-4-12-26-17-5-2-1-3-6-17/h1-3,5-10,13-14,19H,4,11-12H2/b23-18+.
What are the key properties of 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine?
2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine has a molecular weight of 389.29 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine is sourced from PubChem (CID 88692892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).