methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C22H19N7O3S — CID 66504507

About methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66504507) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
• PubChem CID: 66504507
• Molecular Formula: C22H19N7O3S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.13
• IUPAC Name: methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
• SMILES: COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3nc(SCc4ccccc4C)n[nH]3)ccc12
• InChI: InChI=1S/C22H19N7O3S/c1-12-6-4-5-7-14(12)11-33-22-24-21(25-26-22)28-9-8-16-15(19(28)30)10-23-18-17(20(31)32-3)13(2)27-29(16)18/h4-10H,11H2,1-3H3,(H,24,25,26)
• InChIKey: ZTEKTRFKLSFMLG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?

The IUPAC name of methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66504507) is methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

What is the SMILES notation for methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?

The canonical SMILES for methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3nc(SCc4ccccc4C)n[nH]3)ccc12.

What is the InChIKey of methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?

The InChIKey is ZTEKTRFKLSFMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-12-6-4-5-7-14(12)11-33-22-24-21(25-26-22)28-9-8-16-15(19(28)30)10-23-18-17(20(31)32-3)13(2)27-29(16)18/h4-10H,11H2,1-3H3,(H,24,25,26).

What are the key properties of methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?

methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).