N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine

C23H26N4O3 — CID 23911248

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(OC)cc1/C=N/c1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H26N4O3/c1-28-19-14-21(30-3)20(29-2)13-17(19)15-24-18-10-8-16(9-11-18)23-26-25-22-7-5-4-6-12-27(22)23/h8-11,13-15H,4-7,12H2,1-3H3/b24-15+
InChIKeyPZHXHKRHLRGURV-BUVRLJJBSA-N
MW406.49 g/mol
LogP4.45
Rot. Bonds6

About N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine (PubChem CID 23911248) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine
PubChem CID23911248
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(OC)cc1/C=N/c1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H26N4O3/c1-28-19-14-21(30-3)20(29-2)13-17(19)15-24-18-10-8-16(9-11-18)23-26-25-22-7-5-4-6-12-27(22)23/h8-11,13-15H,4-7,12H2,1-3H3/b24-15+
InChIKeyPZHXHKRHLRGURV-BUVRLJJBSA-N
XLogP4.45
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine (CID 23911248) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine is COc1cc(OC)c(OC)cc1/C=N/c1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine?
The InChIKey is PZHXHKRHLRGURV-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-28-19-14-21(30-3)20(29-2)13-17(19)15-24-18-10-8-16(9-11-18)23-26-25-22-7-5-4-6-12-27(22)23/h8-11,13-15H,4-7,12H2,1-3H3/b24-15+.
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine has a molecular weight of 406.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 23911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).