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

C18H13N7O3S — CID 66504562

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

methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66504562) has the molecular formula C18H13N7O3S and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
• PubChem CID: 66504562
• Molecular Formula: C18H13N7O3S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.08
• IUPAC Name: methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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(-c3n[nH]c(-c4cccs4)n3)ccc12
• InChI: InChI=1S/C18H13N7O3S/c1-9-13(17(27)28-2)15-19-8-10-11(25(15)23-9)5-6-24(16(10)26)18-20-14(21-22-18)12-4-3-7-29-12/h3-8H,1-2H3,(H,20,21,22)
• InChIKey: CLKXDXYOFNRWDM-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66504562) is methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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(-c3n[nH]c(-c4cccs4)n3)ccc12.

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

The InChIKey is CLKXDXYOFNRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O3S/c1-9-13(17(27)28-2)15-19-8-10-11(25(15)23-9)5-6-24(16(10)26)18-20-14(21-22-18)12-4-3-7-29-12/h3-8H,1-2H3,(H,20,21,22).

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

methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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 407.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-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 66504562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).