(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine

C19H15ClN4O2 — CID 22815788

IUPAC(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine
SMILESC#CCO/N=C(/Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN4O2/c1-2-11-25-23-19(12-24-14-21-13-22-24)15-3-7-17(8-4-15)26-18-9-5-16(20)6-10-18/h1,3-10,13-14H,11-12H2/b23-19-
InChIKeyYGXDZJQZZNISSD-NMWGTECJSA-N
MW366.81 g/mol
LogP3.78
Rot. Bonds7

About (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine

(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine (PubChem CID 22815788) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine
PubChem CID22815788
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine
SMILESC#CCO/N=C(/Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN4O2/c1-2-11-25-23-19(12-24-14-21-13-22-24)15-3-7-17(8-4-15)26-18-9-5-16(20)6-10-18/h1,3-10,13-14H,11-12H2/b23-19-
InChIKeyYGXDZJQZZNISSD-NMWGTECJSA-N
XLogP3.78
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 134366643
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
1-[4-(2-cyclopropylethynyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 123701900
1-[(Z)-3-(2-chlorophenyl)-2-(4-chlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 15055164
5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
CID 90189051
N-[6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 51093159
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
(Z)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 88721100
1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 126601519
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
N-[(Z)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 177450317

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine?
The IUPAC name of (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine (CID 22815788) is (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine.
What is the SMILES notation for (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine?
The canonical SMILES for (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine is C#CCO/N=C(/Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine?
The InChIKey is YGXDZJQZZNISSD-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-2-11-25-23-19(12-24-14-21-13-22-24)15-3-7-17(8-4-15)26-18-9-5-16(20)6-10-18/h1,3-10,13-14H,11-12H2/b23-19-.
What are the key properties of (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine?
(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine has a molecular weight of 366.81 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine is sourced from PubChem (CID 22815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).