1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine

C19H22N4O — CID 123701900

IUPAC1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCC(C)(C)ON=C(Cn1cncn1)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)24-22-18(12-23-14-20-13-21-23)17-10-8-16(9-11-17)7-6-15-4-5-15/h8-11,13-15H,4-5,12H2,1-3H3
InChIKeyRSUDTMWJUUHVFP-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine

1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine (PubChem CID 123701900) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine.

Molecular Properties

Compound Name1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine
PubChem CID123701900
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCC(C)(C)ON=C(Cn1cncn1)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)24-22-18(12-23-14-20-13-21-23)17-10-8-16(9-11-17)7-6-15-4-5-15/h8-11,13-15H,4-5,12H2,1-3H3
InChIKeyRSUDTMWJUUHVFP-UHFFFAOYSA-N
XLogP3.26
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine?
The IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine (CID 123701900) is 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine.
What is the SMILES notation for 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine?
The canonical SMILES for 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine is CC(C)(C)ON=C(Cn1cncn1)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine?
The InChIKey is RSUDTMWJUUHVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-19(2,3)24-22-18(12-23-14-20-13-21-23)17-10-8-16(9-11-17)7-6-15-4-5-15/h8-11,13-15H,4-5,12H2,1-3H3.
What are the key properties of 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine?
1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine has a molecular weight of 322.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine is sourced from PubChem (CID 123701900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).