5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

C21H23N9O — CID 20604709

About 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 20604709) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 20604709
• Molecular Formula: C21H23N9O
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.20
• IUPAC Name: 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: CCCCc1nc(C(=O)NC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1
• InChI: InChI=1S/C21H23N9O/c1-3-4-9-18-24-20(21(31)22-2)30(27-18)13-14-10-11-17(23-12-14)15-7-5-6-8-16(15)19-25-28-29-26-19/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,31)(H,25,26,28,29)
• InChIKey: DNHDXZVFMUPOTG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (CID 20604709) is 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is CCCCc1nc(C(=O)NC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1.

What is the InChIKey of 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is DNHDXZVFMUPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-3-4-9-18-24-20(21(31)22-2)30(27-18)13-14-10-11-17(23-12-14)15-7-5-6-8-16(15)19-25-28-29-26-19/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,31)(H,25,26,28,29).

What are the key properties of 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?

5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 20604709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).