1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine

C24H26N6O3 — CID 118001076

IUPAC1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine
SMILESCOc1cc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc(OC)c1OC
InChIInChI=1S/C24H26N6O3/c1-31-22-12-21(13-23(32-2)24(22)33-3)30-17-20(27-28-30)16-29(14-18-8-4-6-10-25-18)15-19-9-5-7-11-26-19/h4-13,17H,14-16H2,1-3H3
InChIKeyVDJVVTQJHVKGLC-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.29
Rot. Bonds10

About 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine

1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine (PubChem CID 118001076) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine
PubChem CID118001076
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine
SMILESCOc1cc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc(OC)c1OC
InChIInChI=1S/C24H26N6O3/c1-31-22-12-21(13-23(32-2)24(22)33-3)30-17-20(27-28-30)16-29(14-18-8-4-6-10-25-18)15-19-9-5-7-11-26-19/h4-13,17H,14-16H2,1-3H3
InChIKeyVDJVVTQJHVKGLC-UHFFFAOYSA-N
XLogP3.29
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine (CID 118001076) is 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine is COc1cc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc(OC)c1OC.
What is the InChIKey of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine?
The InChIKey is VDJVVTQJHVKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-31-22-12-21(13-23(32-2)24(22)33-3)30-17-20(27-28-30)16-29(14-18-8-4-6-10-25-18)15-19-9-5-7-11-26-19/h4-13,17H,14-16H2,1-3H3.
What are the key properties of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine?
1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine has a molecular weight of 446.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 118001076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).