1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine

C22H25N5O6 — CID 57259187

IUPAC1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
SMILESCOc1cc(C=Nc2n[nH]c(N=Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O6/c1-28-15-7-13(8-16(29-2)19(15)32-5)11-23-21-25-22(27-26-21)24-12-14-9-17(30-3)20(33-6)18(10-14)31-4/h7-12H,1-6H3,(H,25,26,27)
InChIKeyLPAWRIAMLKGYBA-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.36
Rot. Bonds10

About 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine

1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine (PubChem CID 57259187) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
PubChem CID57259187
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
SMILESCOc1cc(C=Nc2n[nH]c(N=Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O6/c1-28-15-7-13(8-16(29-2)19(15)32-5)11-23-21-25-22(27-26-21)24-12-14-9-17(30-3)20(33-6)18(10-14)31-4/h7-12H,1-6H3,(H,25,26,27)
InChIKeyLPAWRIAMLKGYBA-UHFFFAOYSA-N
XLogP3.36
TPSA121.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine (CID 57259187) is 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine is COc1cc(C=Nc2n[nH]c(N=Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The InChIKey is LPAWRIAMLKGYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-28-15-7-13(8-16(29-2)19(15)32-5)11-23-21-25-22(27-26-21)24-12-14-9-17(30-3)20(33-6)18(10-14)31-4/h7-12H,1-6H3,(H,25,26,27).
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine has a molecular weight of 455.47 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-N-[3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-yl]methanimine is sourced from PubChem (CID 57259187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).