2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C24H24N6O6S — CID 46253776

IUPAC2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc2nc(SCC(=O)NCC3CCCO3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC
InChIInChI=1S/C24H24N6O6S/c1-34-19-10-17-18(11-20(19)35-2)26-24(37-13-21(31)25-12-16-4-3-9-36-16)29-23(17)27-22(28-29)14-5-7-15(8-6-14)30(32)33/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,25,31)
InChIKeyRTDIDOOKPRHZNM-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.26
Rot. Bonds9

About 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46253776) has the molecular formula C24H24N6O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46253776
Molecular FormulaC24H24N6O6S
Molecular Weight524.56 g/mol
Exact Mass524.15
IUPAC Name2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc2nc(SCC(=O)NCC3CCCO3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC
InChIInChI=1S/C24H24N6O6S/c1-34-19-10-17-18(11-20(19)35-2)26-24(37-13-21(31)25-12-16-4-3-9-36-16)29-23(17)27-22(28-29)14-5-7-15(8-6-14)30(32)33/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,25,31)
InChIKeyRTDIDOOKPRHZNM-UHFFFAOYSA-N
XLogP3.26
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4286075
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46253816
N-(oxolan-2-ylmethyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094395
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
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001263
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4099669
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 20855859
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1450319
1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 20855850
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3780179

Frequently Asked Questions

What is the IUPAC name of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[[8,9-dimethoxy-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-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1cc2nc(SCC(=O)NCC3CCCO3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC.
What is the InChIKey of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RTDIDOOKPRHZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6S/c1-34-19-10-17-18(11-20(19)35-2)26-24(37-13-21(31)25-12-16-4-3-9-36-16)29-23(17)27-22(28-29)14-5-7-15(8-6-14)30(32)33/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,25,31).
What are the key properties of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 524.56 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46253776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).