4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C24H24N6O5S — CID 137090955

About 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 137090955) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 137090955
• Molecular Formula: C24H24N6O5S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.15
• IUPAC Name: 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: CC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1
• InChI: InChI=1S/C24H24N6O5S/c1-14-18(20(25)31)19(16-7-9-17(10-8-16)21(32)33)30-22(27-14)28-23(29-30)36-12-11-26-24(34)35-13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H2,25,31)(H,26,34)(H,32,33)(H,27,28,29)
• InChIKey: ZUYQFYDKRFQDMO-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 161.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 137090955) is 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1.

What is the InChIKey of 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The InChIKey is ZUYQFYDKRFQDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-14-18(20(25)31)19(16-7-9-17(10-8-16)21(32)33)30-22(27-14)28-23(29-30)36-12-11-26-24(34)35-13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H2,25,31)(H,26,34)(H,32,33)(H,27,28,29).

What are the key properties of 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 508.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 137090955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).