2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C22H20N6O4S — CID 4286075

IUPAC2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)NCC1CCCO1
InChIInChI=1S/C22H20N6O4S/c29-19(23-12-16-4-3-11-32-16)13-33-22-24-18-6-2-1-5-17(18)21-25-20(26-27(21)22)14-7-9-15(10-8-14)28(30)31/h1-2,5-10,16H,3-4,11-13H2,(H,23,29)
InChIKeyVBSGVRORYBYPNU-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.24
Rot. Bonds7

About 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4286075) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4286075
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)NCC1CCCO1
InChIInChI=1S/C22H20N6O4S/c29-19(23-12-16-4-3-11-32-16)13-33-22-24-18-6-2-1-5-17(18)21-25-20(26-27(21)22)14-7-9-15(10-8-14)28(30)31/h1-2,5-10,16H,3-4,11-13H2,(H,23,29)
InChIKeyVBSGVRORYBYPNU-UHFFFAOYSA-N
XLogP3.24
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094395
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46253776
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001263
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4670337
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333
5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 4276774
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4286075) is 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)NCC1CCCO1.
What is the InChIKey of 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VBSGVRORYBYPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c29-19(23-12-16-4-3-11-32-16)13-33-22-24-18-6-2-1-5-17(18)21-25-20(26-27(21)22)14-7-9-15(10-8-14)28(30)31/h1-2,5-10,16H,3-4,11-13H2,(H,23,29).
What are the key properties of 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 464.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4286075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).