(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

C17H14ClFN4O2 — CID 7698050

IUPAC(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N\n2cnnc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-8,10-11H,9H2,1H3/b22-8-
InChIKeyOVKYBTWTYXNHQN-UYOCIXKTSA-N
MW360.78 g/mol
LogP3.54
Rot. Bonds6

About (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 7698050) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID7698050
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N\n2cnnc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-8,10-11H,9H2,1H3/b22-8-
InChIKeyOVKYBTWTYXNHQN-UYOCIXKTSA-N
XLogP3.54
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.54
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

4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5450791
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 42995005
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
CID 5344281
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871130
2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110339039
N'-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 19661226
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4647271
2-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110338402

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 7698050) is (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N\n2cnnc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is OVKYBTWTYXNHQN-UYOCIXKTSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-8,10-11H,9H2,1H3/b22-8-.
What are the key properties of (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 360.78 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 7698050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).