ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C17H17N7O3S2 — CID 55753290

About ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55753290) has the molecular formula C17H17N7O3S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 55753290
• Molecular Formula: C17H17N7O3S2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.08
• IUPAC Name: ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nnc(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)s1
• InChI: InChI=1S/C17H17N7O3S2/c1-4-27-16(26)18-14-20-22-17(29-14)28-8-12-19-21-15-23(3)13(25)10-7-9(2)5-6-11(10)24(12)15/h5-7H,4,8H2,1-3H3,(H,18,20,26)
• InChIKey: SOUVCCMYNDGDGT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 55753290) is ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)s1.

What is the InChIKey of ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is SOUVCCMYNDGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S2/c1-4-27-16(26)18-14-20-22-17(29-14)28-8-12-19-21-15-23(3)13(25)10-7-9(2)5-6-11(10)24(12)15/h5-7H,4,8H2,1-3H3,(H,18,20,26).

What are the key properties of ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?

ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 431.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).