4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride

C19H21Cl3N12O — CID 70087203

About 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride

4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride (PubChem CID 70087203) has the molecular formula C19H21Cl3N12O and a molecular weight of 539.82 g/mol. Its IUPAC name is 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride.

Molecular Properties

• Compound Name: 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride
• PubChem CID: 70087203
• Molecular Formula: C19H21Cl3N12O
• Molecular Weight: 539.82 g/mol
• Exact Mass: 538.10
• IUPAC Name: 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride
• SMILES: CN(Cc1cccnc1)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N.Cl.Cl.Cl
• InChI: InChI=1S/C19H18N12O.3ClH/c1-30(10-12-3-2-6-22-9-12)11-14-15(24-29-31(14)19-16(20)27-32-28-19)18-23-17(25-26-18)13-4-7-21-8-5-13;;;/h2-9H,10-11H2,1H3,(H2,20,27)(H,23,25,26);3*1H
• InChIKey: GGXDJGWNOISSBB-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 166.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.82
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride?

The IUPAC name of 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride (CID 70087203) is 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride.

What is the SMILES notation for 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride?

The canonical SMILES for 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride is CN(Cc1cccnc1)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N.Cl.Cl.Cl.

What is the InChIKey of 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride?

The InChIKey is GGXDJGWNOISSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N12O.3ClH/c1-30(10-12-3-2-6-22-9-12)11-14-15(24-29-31(14)19-16(20)27-32-28-19)18-23-17(25-26-18)13-4-7-21-8-5-13;;;/h2-9H,10-11H2,1H3,(H2,20,27)(H,23,25,26);3*1H.

What are the key properties of 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride?

4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride has a molecular weight of 539.82 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;trihydrochloride is sourced from PubChem (CID 70087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).