(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H21N5O3S — CID 135554689

About (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135554689) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135554689
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C19H21N5O3S/c1-4-28-18-21-17-20-12-9-19(2,3)10-14(25)15(12)16(23(17)22-18)11-7-5-6-8-13(11)24(26)27/h5-8,16H,4,9-10H2,1-3H3,(H,20,21,22)/t16-/m0/s1
• InChIKey: IFDXGFWVRBGZMY-INIZCTEOSA-N
• XLogP: 3.96
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135554689) is (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is IFDXGFWVRBGZMY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-28-18-21-17-20-12-9-19(2,3)10-14(25)15(12)16(23(17)22-18)11-7-5-6-8-13(11)24(26)27/h5-8,16H,4,9-10H2,1-3H3,(H,20,21,22)/t16-/m0/s1.

What are the key properties of (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 399.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135554689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).