N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine

C18H22N6O2 — CID 1335555

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
SMILESCCOc1cc(C=Nn2c(C)nnc2-n2nc(C)cc2C)ccc1OC
InChIInChI=1S/C18H22N6O2/c1-6-26-17-10-15(7-8-16(17)25-5)11-19-24-14(4)20-21-18(24)23-13(3)9-12(2)22-23/h7-11H,6H2,1-5H3
InChIKeyJLHRBCABFBGURN-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.68
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine

N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine (PubChem CID 1335555) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
PubChem CID1335555
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
SMILESCCOc1cc(C=Nn2c(C)nnc2-n2nc(C)cc2C)ccc1OC
InChIInChI=1S/C18H22N6O2/c1-6-26-17-10-15(7-8-16(17)25-5)11-19-24-14(4)20-21-18(24)23-13(3)9-12(2)22-23/h7-11H,6H2,1-5H3
InChIKeyJLHRBCABFBGURN-UHFFFAOYSA-N
XLogP2.68
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
CID 5350246
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 7027183
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-propoxyphenyl)methanimine
CID 9244953
(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 45037734
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
CID 7027167
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]methanimine
CID 9244917
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
CID 2164539

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine (CID 1335555) is N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine is CCOc1cc(C=Nn2c(C)nnc2-n2nc(C)cc2C)ccc1OC.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine?
The InChIKey is JLHRBCABFBGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-6-26-17-10-15(7-8-16(17)25-5)11-19-24-14(4)20-21-18(24)23-13(3)9-12(2)22-23/h7-11H,6H2,1-5H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine?
N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine has a molecular weight of 354.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine is sourced from PubChem (CID 1335555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).