1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol

C17H18Cl2N4O2 — CID 54269507

IUPAC1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
SMILESCON=CC(C)(C)C(O)(C#Cc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C17H18Cl2N4O2/c1-16(2,9-22-25-3)17(24,10-23-12-20-11-21-23)7-6-13-4-5-14(18)8-15(13)19/h4-5,8-9,11-12,24H,10H2,1-3H3
InChIKeyRJDSOJFNNKOFOX-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.03
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol

1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol (PubChem CID 54269507) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
PubChem CID54269507
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
SMILESCON=CC(C)(C)C(O)(C#Cc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C17H18Cl2N4O2/c1-16(2,9-22-25-3)17(24,10-23-12-20-11-21-23)7-6-13-4-5-14(18)8-15(13)19/h4-5,8-9,11-12,24H,10H2,1-3H3
InChIKeyRJDSOJFNNKOFOX-UHFFFAOYSA-N
XLogP3.03
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 172975126
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
CID 101407238

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol (CID 54269507) is 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol is CON=CC(C)(C)C(O)(C#Cc1ccc(Cl)cc1Cl)Cn1cncn1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The InChIKey is RJDSOJFNNKOFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-16(2,9-22-25-3)17(24,10-23-12-20-11-21-23)7-6-13-4-5-14(18)8-15(13)19/h4-5,8-9,11-12,24H,10H2,1-3H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol has a molecular weight of 381.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol is sourced from PubChem (CID 54269507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).