3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide

C22H22N6O3S — CID 55735801

About 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide

3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide (PubChem CID 55735801) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide
• PubChem CID: 55735801
• Molecular Formula: C22H22N6O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide
• SMILES: COCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(-n4cncn4)cc3)ccc2c1=O
• InChI: InChI=1S/C22H22N6O3S/c1-31-10-2-9-27-21(30)18-8-5-16(11-19(18)26-22(27)32)20(29)24-12-15-3-6-17(7-4-15)28-14-23-13-25-28/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,29)(H,26,32)
• InChIKey: ZMUTZJCGSNTFKI-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide?

The IUPAC name of 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide (CID 55735801) is 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide.

What is the SMILES notation for 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide?

The canonical SMILES for 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(-n4cncn4)cc3)ccc2c1=O.

What is the InChIKey of 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide?

The InChIKey is ZMUTZJCGSNTFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-31-10-2-9-27-21(30)18-8-5-16(11-19(18)26-22(27)32)20(29)24-12-15-3-6-17(7-4-15)28-14-23-13-25-28/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,29)(H,26,32).

What are the key properties of 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide?

3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55735801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).