5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H19N11O4 — CID 91322133

About 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91322133) has the molecular formula C24H19N11O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91322133
• Molecular Formula: C24H19N11O4
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.16
• IUPAC Name: 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(-c5nn[nH]n5)cc4)n4ncnc4n3)cc2N1
• InChI: InChI=1S/C24H19N11O4/c36-20-11-39-19-6-3-14(7-16(19)29-20)10-25-22(37)17-8-18(35-24(30-17)27-12-28-35)23(38)26-9-13-1-4-15(5-2-13)21-31-33-34-32-21/h1-8,12H,9-11H2,(H,25,37)(H,26,38)(H,29,36)(H,31,32,33,34)
• InChIKey: NNMYQIKHJPVQAX-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 194.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91322133) is 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(-c5nn[nH]n5)cc4)n4ncnc4n3)cc2N1.

What is the InChIKey of 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is NNMYQIKHJPVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N11O4/c36-20-11-39-19-6-3-14(7-16(19)29-20)10-25-22(37)17-8-18(35-24(30-17)27-12-28-35)23(38)26-9-13-1-4-15(5-2-13)21-31-33-34-32-21/h1-8,12H,9-11H2,(H,25,37)(H,26,38)(H,29,36)(H,31,32,33,34).

What are the key properties of 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 525.49 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91322133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).