6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C17H19N5O3S — CID 121151121

About 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 121151121) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

• Compound Name: 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• PubChem CID: 121151121
• Molecular Formula: C17H19N5O3S
• Molecular Weight: 373.44 g/mol
• Exact Mass: 373.12
• IUPAC Name: 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• SMILES: O=C1CCc2cc(S(=O)(=O)N3CCC(n4ccnn4)C3)cc3c2N1CC3
• InChI: InChI=1S/C17H19N5O3S/c23-16-2-1-12-9-15(10-13-3-7-21(16)17(12)13)26(24,25)20-6-4-14(11-20)22-8-5-18-19-22/h5,8-10,14H,1-4,6-7,11H2
• InChIKey: GEYXFRJIHCCRCR-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.44
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The IUPAC name of 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 121151121) is 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

What is the SMILES notation for 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The canonical SMILES for 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CCC(n4ccnn4)C3)cc3c2N1CC3.

What is the InChIKey of 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The InChIKey is GEYXFRJIHCCRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c23-16-2-1-12-9-15(10-13-3-7-21(16)17(12)13)26(24,25)20-6-4-14(11-20)22-8-5-18-19-22/h5,8-10,14H,1-4,6-7,11H2.

What are the key properties of 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 373.44 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 121151121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).