7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C17H15N7S3 — CID 133444053

About 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133444053) has the molecular formula C17H15N7S3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
• PubChem CID: 133444053
• Molecular Formula: C17H15N7S3
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.06
• IUPAC Name: 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
• SMILES: C=C(C)Cn1c(Sc2ncnc3nc(SC)sc23)nnc1-c1ccncc1
• InChI: InChI=1S/C17H15N7S3/c1-10(2)8-24-14(11-4-6-18-7-5-11)22-23-16(24)27-15-12-13(19-9-20-15)21-17(25-3)26-12/h4-7,9H,1,8H2,2-3H3
• InChIKey: CEXSEMRETVPFRV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 82.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?

The IUPAC name of 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133444053) is 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

What is the SMILES notation for 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?

The canonical SMILES for 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is C=C(C)Cn1c(Sc2ncnc3nc(SC)sc23)nnc1-c1ccncc1.

What is the InChIKey of 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?

The InChIKey is CEXSEMRETVPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7S3/c1-10(2)8-24-14(11-4-6-18-7-5-11)22-23-16(24)27-15-12-13(19-9-20-15)21-17(25-3)26-12/h4-7,9H,1,8H2,2-3H3.

What are the key properties of 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?

7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 413.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133444053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).