(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C17H16N4O2 — CID 6858631

IUPAC(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1
InChIInChI=1S/C17H16N4O2/c1-22-17-9-15(10-20-21-12-18-19-13-21)7-8-16(17)23-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-10+
InChIKeyWLISNYPSQRCRJY-KEBDBYFISA-N
MW308.34 g/mol
LogP2.75
Rot. Bonds6

About (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858631) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858631
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1
InChIInChI=1S/C17H16N4O2/c1-22-17-9-15(10-20-21-12-18-19-13-21)7-8-16(17)23-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-10+
InChIKeyWLISNYPSQRCRJY-KEBDBYFISA-N
XLogP2.75
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
Acetic acid 4-[(4-amino-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642963
N-{(E)-[3-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5343621
1-{4-[2-methoxy-4-(1-propen-1-yl)phenoxy]butyl}-1H-1,2,4-triazole
CID 2199894
N-(1,3-benzodioxol-5-ylmethylene)-N-(4H-1,2,4-triazol-4-yl)amine
CID 5338675
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]tetrazol-5-amine
CID 5343953
2-ethoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl benzenesulfonate
CID 5348810
2-ethoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl 4-methylbenzenesulfonate
CID 5348926
N-[(E)-(3-methoxy-4-{2-[(4-methylphenyl)sulfanyl]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5349351
1-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349808
N-[4-(1-naphthylmethoxy)benzylidene]-4H-1,2,4-triazol-4-amine
CID 5349906

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858631) is (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WLISNYPSQRCRJY-KEBDBYFISA-N. The full InChI is InChI=1S/C17H16N4O2/c1-22-17-9-15(10-20-21-12-18-19-13-21)7-8-16(17)23-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-10+.
What are the key properties of (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 308.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).