3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

C21H31N7O — CID 72885841

About 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 72885841) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 72885841
• Molecular Formula: C21H31N7O
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.26
• IUPAC Name: 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
• SMILES: Nc1n[nH]c(C(=O)N(Cc2cccnc2)CC2CCCN(C3CCCCC3)C2)n1
• InChI: InChI=1S/C21H31N7O/c22-21-24-19(25-26-21)20(29)28(13-16-6-4-10-23-12-16)15-17-7-5-11-27(14-17)18-8-2-1-3-9-18/h4,6,10,12,17-18H,1-3,5,7-9,11,13-15H2,(H3,22,24,25,26)
• InChIKey: NOQZOZLWIABBGO-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (CID 72885841) is 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)N(Cc2cccnc2)CC2CCCN(C3CCCCC3)C2)n1.

What is the InChIKey of 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is NOQZOZLWIABBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c22-21-24-19(25-26-21)20(29)28(13-16-6-4-10-23-12-16)15-17-7-5-11-27(14-17)18-8-2-1-3-9-18/h4,6,10,12,17-18H,1-3,5,7-9,11,13-15H2,(H3,22,24,25,26).

What are the key properties of 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?

3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 72885841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).