3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H18Cl2N4O2 — CID 54562193

IUPAC3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(=NOCc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)9-18(15)21)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,26H,10-11H2,1H3
InChIKeyZRIQCUXJCYPEGW-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.07
Rot. Bonds7

About 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54562193) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID54562193
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(=NOCc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)9-18(15)21)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,26H,10-11H2,1H3
InChIKeyZRIQCUXJCYPEGW-UHFFFAOYSA-N
XLogP4.07
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54527494
N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
CID 131632842
1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
1-(2-chlorophenyl)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782950
3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 57118863
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54562193) is 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(=NOCc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is ZRIQCUXJCYPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)9-18(15)21)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,26H,10-11H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 405.29 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).