3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline

C20H22ClN5O — CID 5497840

IUPAC3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N\n2cnnc2)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN5O/c1-3-25(4-2)19-10-7-17(12-24-26-14-22-23-15-26)20(11-19)27-13-16-5-8-18(21)9-6-16/h5-12,14-15H,3-4,13H2,1-2H3/b24-12-
InChIKeyWKZDOOKPDBOIQL-MSXFZWOLSA-N
MW383.88 g/mol
LogP4.24
Rot. Bonds8

About 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline

3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline (PubChem CID 5497840) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline
PubChem CID5497840
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N\n2cnnc2)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN5O/c1-3-25(4-2)19-10-7-17(12-24-26-14-22-23-15-26)20(11-19)27-13-16-5-8-18(21)9-6-16/h5-12,14-15H,3-4,13H2,1-2H3/b24-12-
InChIKeyWKZDOOKPDBOIQL-MSXFZWOLSA-N
XLogP4.24
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline (CID 5497840) is 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline is CCN(CC)c1ccc(/C=N\n2cnnc2)c(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline?
The InChIKey is WKZDOOKPDBOIQL-MSXFZWOLSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-3-25(4-2)19-10-7-17(12-24-26-14-22-23-15-26)20(11-19)27-13-16-5-8-18(21)9-6-16/h5-12,14-15H,3-4,13H2,1-2H3/b24-12-.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline?
3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline has a molecular weight of 383.88 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline is sourced from PubChem (CID 5497840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).