(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine

C16H22N4O2 — CID 14698571

IUPAC(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCCCOc1ccc(/C(=N\OC(C)C)n2cncn2)cc1
InChIInChI=1S/C16H22N4O2/c1-4-5-10-21-15-8-6-14(7-9-15)16(19-22-13(2)3)20-12-17-11-18-20/h6-9,11-13H,4-5,10H2,1-3H3/b19-16+
InChIKeyKGIBMDHRLLRHQJ-KNTRCKAVSA-N
MW302.38 g/mol
LogP3.09
Rot. Bonds7

About (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine

(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine (PubChem CID 14698571) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
PubChem CID14698571
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCCCOc1ccc(/C(=N\OC(C)C)n2cncn2)cc1
InChIInChI=1S/C16H22N4O2/c1-4-5-10-21-15-8-6-14(7-9-15)16(19-22-13(2)3)20-12-17-11-18-20/h6-9,11-13H,4-5,10H2,1-3H3/b19-16+
InChIKeyKGIBMDHRLLRHQJ-KNTRCKAVSA-N
XLogP3.09
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.09
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
CID 75148243
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
CID 13457584
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
(4-butoxybenzoyl)-methanidylazanium
CID 59280565
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine (CID 14698571) is (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine is CCCCOc1ccc(/C(=N\OC(C)C)n2cncn2)cc1.
What is the InChIKey of (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is KGIBMDHRLLRHQJ-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-5-10-21-15-8-6-14(7-9-15)16(19-22-13(2)3)20-12-17-11-18-20/h6-9,11-13H,4-5,10H2,1-3H3/b19-16+.
What are the key properties of (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 302.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 14698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).