8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one

C18H17N5O3S — CID 66505493

IUPAC8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCC1(C)CC(=O)c2cnc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3c2C1
InChIInChI=1S/C18H17N5O3S/c1-18(2)7-14-13(15(24)8-18)9-19-16-20-17(21-22(14)16)27-10-11-3-5-12(6-4-11)23(25)26/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPJSGZQNNTRUNHB-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.48
Rot. Bonds4

About 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one

8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one (PubChem CID 66505493) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one
PubChem CID66505493
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCC1(C)CC(=O)c2cnc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3c2C1
InChIInChI=1S/C18H17N5O3S/c1-18(2)7-14-13(15(24)8-18)9-19-16-20-17(21-22(14)16)27-10-11-3-5-12(6-4-11)23(25)26/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPJSGZQNNTRUNHB-UHFFFAOYSA-N
XLogP3.48
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one (CID 66505493) is 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one is CC1(C)CC(=O)c2cnc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3c2C1.
What is the InChIKey of 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The InChIKey is PJSGZQNNTRUNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-18(2)7-14-13(15(24)8-18)9-19-16-20-17(21-22(14)16)27-10-11-3-5-12(6-4-11)23(25)26/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one has a molecular weight of 383.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-7,9-dihydro-[1,2,4]triazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 66505493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).