(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C14H17ClN4O2 — CID 110508637

IUPAC(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Cl)cc(/C=N\n2cnnc2)cc1OCC
InChIInChI=1S/C14H17ClN4O2/c1-3-5-21-14-12(15)6-11(7-13(14)20-4-2)8-18-19-9-16-17-10-19/h6-10H,3-5H2,1-2H3/b18-8-
InChIKeyJOLKGOTXCBXAJB-LSCVHKIXSA-N
MW308.77 g/mol
LogP3.00
Rot. Bonds7

About (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 110508637) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID110508637
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Cl)cc(/C=N\n2cnnc2)cc1OCC
InChIInChI=1S/C14H17ClN4O2/c1-3-5-21-14-12(15)6-11(7-13(14)20-4-2)8-18-19-9-16-17-10-19/h6-10H,3-5H2,1-2H3/b18-8-
InChIKeyJOLKGOTXCBXAJB-LSCVHKIXSA-N
XLogP3.00
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.00
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

1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3914435
2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135457674
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5398171
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
(Z)-1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381459
(E)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6860105
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643
2-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]oxyacetamide
CID 7706844
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 110508637) is (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CCCOc1c(Cl)cc(/C=N\n2cnnc2)cc1OCC.
What is the InChIKey of (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is JOLKGOTXCBXAJB-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-3-5-21-14-12(15)6-11(7-13(14)20-4-2)8-18-19-9-16-17-10-19/h6-10H,3-5H2,1-2H3/b18-8-.
What are the key properties of (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 308.77 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110508637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).