4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C21H20N6O2S — CID 112827647

About 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 112827647) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 112827647
• Molecular Formula: C21H20N6O2S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.14
• IUPAC Name: 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2-n2ccnn2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C21H20N6O2S/c1-13-17-20(24-16-9-3-2-6-11-26(16)21(17)29)30-18(13)19(28)23-14-7-4-5-8-15(14)27-12-10-22-25-27/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3,(H,23,28)
• InChIKey: WMRGKSWCBYEHBL-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 112827647) is 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2ccccc2-n2ccnn2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is WMRGKSWCBYEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13-17-20(24-16-9-3-2-6-11-26(16)21(17)29)30-18(13)19(28)23-14-7-4-5-8-15(14)27-12-10-22-25-27/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3,(H,23,28).

What are the key properties of 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[2-(triazol-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 112827647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).