(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C16H22N4O2 — CID 172975126

IUPAC(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCO/N=C/C(C)(C)C(O)(Cn1cncn1)c1ccc(C)cc1
InChIInChI=1S/C16H22N4O2/c1-13-5-7-14(8-6-13)16(21,10-20-12-17-11-18-20)15(2,3)9-19-22-4/h5-9,11-12,21H,10H2,1-4H3/b19-9+
InChIKeyTVWVQUYWEDHCJF-DJKKODMXSA-N
MW302.38 g/mol
LogP2.13
Rot. Bonds6

About (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 172975126) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID172975126
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCO/N=C/C(C)(C)C(O)(Cn1cncn1)c1ccc(C)cc1
InChIInChI=1S/C16H22N4O2/c1-13-5-7-14(8-6-13)16(21,10-20-12-17-11-18-20)15(2,3)9-19-22-4/h5-9,11-12,21H,10H2,1-4H3/b19-9+
InChIKeyTVWVQUYWEDHCJF-DJKKODMXSA-N
XLogP2.13
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.13
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'}

Analyze (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
CID 54269507
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
2-(4-chlorophenyl)-4-cyclohexyl-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54122103
(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
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 10756992
2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613748
(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 137370046
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 172975126) is (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CO/N=C/C(C)(C)C(O)(Cn1cncn1)c1ccc(C)cc1.
What is the InChIKey of (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is TVWVQUYWEDHCJF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13-5-7-14(8-6-13)16(21,10-20-12-17-11-18-20)15(2,3)9-19-22-4/h5-9,11-12,21H,10H2,1-4H3/b19-9+.
What are the key properties of (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 302.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 172975126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).