3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile

C22H19N7O — CID 135256029

About 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile

3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile (PubChem CID 135256029) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 135256029
• Molecular Formula: C22H19N7O
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.17
• IUPAC Name: 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
• SMILES: COCc1cccc(Cn2cc(-c3cc(N)nc(-c4cccc(C#N)c4)c3)nn2)n1
• InChI: InChI=1S/C22H19N7O/c1-30-14-19-7-3-6-18(25-19)12-29-13-21(27-28-29)17-9-20(26-22(24)10-17)16-5-2-4-15(8-16)11-23/h2-10,13H,12,14H2,1H3,(H2,24,26)
• InChIKey: MRNAOVCODKRQJO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile?

The IUPAC name of 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile (CID 135256029) is 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile is COCc1cccc(Cn2cc(-c3cc(N)nc(-c4cccc(C#N)c4)c3)nn2)n1.

What is the InChIKey of 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile?

The InChIKey is MRNAOVCODKRQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-30-14-19-7-3-6-18(25-19)12-29-13-21(27-28-29)17-9-20(26-22(24)10-17)16-5-2-4-15(8-16)11-23/h2-10,13H,12,14H2,1H3,(H2,24,26).

What are the key properties of 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile?

3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 135256029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).