1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea

C23H29N11O3S — CID 56932203

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea (PubChem CID 56932203) has the molecular formula C23H29N11O3S and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea
• PubChem CID: 56932203
• Molecular Formula: C23H29N11O3S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea
• SMILES: CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1
• InChI: InChI=1S/C23H29N11O3S/c1-23(2,3)31-38(36,37)18-11-17(12-24-13-18)16-7-8-19-26-21(30-33(19)14-16)27-22(35)25-9-4-10-34-29-20(28-32-34)15-5-6-15/h7-8,11-15,31H,4-6,9-10H2,1-3H3,(H2,25,27,30,35)
• InChIKey: KWIPWMYEDATTRB-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 173.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea?

The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea (CID 56932203) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea.

What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea?

The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1.

What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea?

The InChIKey is KWIPWMYEDATTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N11O3S/c1-23(2,3)31-38(36,37)18-11-17(12-24-13-18)16-7-8-19-26-21(30-33(19)14-16)27-22(35)25-9-4-10-34-29-20(28-32-34)15-5-6-15/h7-8,11-15,31H,4-6,9-10H2,1-3H3,(H2,25,27,30,35).

What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea?

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea has a molecular weight of 539.63 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[3-(5-cyclopropyltetrazol-2-yl)propyl]urea is sourced from PubChem (CID 56932203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).