1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C18H17ClN4O2 — CID 2270840

IUPAC1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cccc(OCCOc2ccc(Cl)cc2C=Nn2cnnc2)c1
InChIInChI=1S/C18H17ClN4O2/c1-14-3-2-4-17(9-14)24-7-8-25-18-6-5-16(19)10-15(18)11-22-23-12-20-21-13-23/h2-6,9-13H,7-8H2,1H3
InChIKeyPFCOYSVOKLSBJZ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.58
Rot. Bonds7

About 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 2270840) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID2270840
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cccc(OCCOc2ccc(Cl)cc2C=Nn2cnnc2)c1
InChIInChI=1S/C18H17ClN4O2/c1-14-3-2-4-17(9-14)24-7-8-25-18-6-5-16(19)10-15(18)11-22-23-12-20-21-13-23/h2-6,9-13H,7-8H2,1H3
InChIKeyPFCOYSVOKLSBJZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.58
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'}

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Related Compounds

1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5344950
(Z)-1-(5-chloro-2-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6090043
(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897946
1-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2274500
(E)-1-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858864
5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2916935
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7728533
(E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897918
N-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 20984024
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3598940

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 2270840) is 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cccc(OCCOc2ccc(Cl)cc2C=Nn2cnnc2)c1.
What is the InChIKey of 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is PFCOYSVOKLSBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-14-3-2-4-17(9-14)24-7-8-25-18-6-5-16(19)10-15(18)11-22-23-12-20-21-13-23/h2-6,9-13H,7-8H2,1H3.
What are the key properties of 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 356.81 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 2270840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).