1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C22H26N6O2S — CID 56554374

About 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554374) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
• PubChem CID: 56554374
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
• SMILES: O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(CSc2ccccn2)c1
• InChI: InChI=1S/C22H26N6O2S/c29-21(24-12-6-14-28-22(30)27-13-4-2-9-19(27)26-28)25-18-8-5-7-17(15-18)16-31-20-10-1-3-11-23-20/h1,3,5,7-8,10-11,15H,2,4,6,9,12-14,16H2,(H2,24,25,29)
• InChIKey: FEYMHEHAHRASDV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?

The IUPAC name of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554374) is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?

The canonical SMILES for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(CSc2ccccn2)c1.

What is the InChIKey of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?

The InChIKey is FEYMHEHAHRASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-21(24-12-6-14-28-22(30)27-13-4-2-9-19(27)26-28)25-18-8-5-7-17(15-18)16-31-20-10-1-3-11-23-20/h1,3,5,7-8,10-11,15H,2,4,6,9,12-14,16H2,(H2,24,25,29).

What are the key properties of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?

1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 438.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).