3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

C₁₆H₁₉N₇O₃ — CID 142533421

About 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 142533421) has the molecular formula C₁₆H₁₉N₇O₃ and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 142533421
• Molecular Formula: C₁₆H₁₉N₇O₃
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.15
• IUPAC Name: 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
• SMILES: COc1ccc(C2CCOCC2)c2nc(NC(=O)c3nc(N)n[nH]3)[nH]c12
• InChI: InChI=1S/C16H19N7O3/c1-25-10-3-2-9(8-4-6-26-7-5-8)11-12(10)19-16(18-11)21-14(24)13-20-15(17)23-22-13/h2-3,8H,4-7H2,1H3,(H3,17,20,22,23)(H2,18,19,21,24)
• InChIKey: SEPADGNRMYBOBZ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 143.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 142533421) is 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is COc1ccc(C2CCOCC2)c2nc(NC(=O)c3nc(N)n[nH]3)[nH]c12.

What is the InChIKey of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is SEPADGNRMYBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3/c1-25-10-3-2-9(8-4-6-26-7-5-8)11-12(10)19-16(18-11)21-14(24)13-20-15(17)23-22-13/h2-3,8H,4-7H2,1H3,(H3,17,20,22,23)(H2,18,19,21,24).

What are the key properties of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?

3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 142533421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142533421 — identifiers, structure, computed properties (public domain)

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