2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H29ClN4O2 — CID 54122103

IUPAC2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCON=C(C1CCCCC1)C(C)(C)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O2/c1-20(2,19(25-28-3)16-7-5-4-6-8-16)21(27,13-26-15-23-14-24-26)17-9-11-18(22)12-10-17/h9-12,14-16,27H,4-8,13H2,1-3H3
InChIKeyNOKVCIIOKNBWBC-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.43
Rot. Bonds7

About 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54122103) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID54122103
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCON=C(C1CCCCC1)C(C)(C)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O2/c1-20(2,19(25-28-3)16-7-5-4-6-8-16)21(27,13-26-15-23-14-24-26)17-9-11-18(22)12-10-17/h9-12,14-16,27H,4-8,13H2,1-3H3
InChIKeyNOKVCIIOKNBWBC-UHFFFAOYSA-N
XLogP4.43
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.43
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

(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
CID 71296090
(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 172975126
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54122103) is 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CON=C(C1CCCCC1)C(C)(C)C(O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is NOKVCIIOKNBWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-20(2,19(25-28-3)16-7-5-4-6-8-16)21(27,13-26-15-23-14-24-26)17-9-11-18(22)12-10-17/h9-12,14-16,27H,4-8,13H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 404.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).