N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C17H20N6O2S2 — CID 56578504

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 56578504) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
• PubChem CID: 56578504
• Molecular Formula: C17H20N6O2S2
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.11
• IUPAC Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
• SMILES: CCn1c(CCNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)n[nH]c1=S
• InChI: InChI=1S/C17H20N6O2S2/c1-2-22-13(20-21-17(22)27)7-9-18-14(24)8-10-23-15(25)11-5-3-4-6-12(11)19-16(23)26/h3-6H,2,7-10H2,1H3,(H,18,24)(H,19,26)(H,21,27)
• InChIKey: HSCUSQVDCBWCGG-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 100.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 56578504) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CCn1c(CCNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)n[nH]c1=S.

What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The InChIKey is HSCUSQVDCBWCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-2-22-13(20-21-17(22)27)7-9-18-14(24)8-10-23-15(25)11-5-3-4-6-12(11)19-16(23)26/h3-6H,2,7-10H2,1H3,(H,18,24)(H,19,26)(H,21,27).

What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 404.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 56578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).