4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

C24H19N7O5 — CID 91376645

About 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 91376645) has the molecular formula C24H19N7O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 91376645
• Molecular Formula: C24H19N7O5
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.14
• IUPAC Name: 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4ncnn34)ccc2o1
• InChI: InChI=1S/C24H19N7O5/c1-13-29-17-8-15(4-7-20(17)36-13)11-26-22(33)19-9-18(30-24-27-12-28-31(19)24)21(32)25-10-14-2-5-16(6-3-14)23(34)35/h2-9,12H,10-11H2,1H3,(H,25,32)(H,26,33)(H,34,35)
• InChIKey: BHZZBNOVOGKWIW-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 164.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (CID 91376645) is 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4ncnn34)ccc2o1.

What is the InChIKey of 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The InChIKey is BHZZBNOVOGKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O5/c1-13-29-17-8-15(4-7-20(17)36-13)11-26-22(33)19-9-18(30-24-27-12-28-31(19)24)21(32)25-10-14-2-5-16(6-3-14)23(34)35/h2-9,12H,10-11H2,1H3,(H,25,32)(H,26,33)(H,34,35).

What are the key properties of 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 485.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91376645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).