N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C23H24N6O4S — CID 41162957

IUPACN-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C23H24N6O4S/c1-15(2)12-13-27-21(31)18-6-4-5-7-19(18)28-22(27)24-25-23(28)34-14-20(30)26(3)16-8-10-17(11-9-16)29(32)33/h4-11,15H,12-14H2,1-3H3
InChIKeyJZYFZQWAOZXFAG-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.75
Rot. Bonds8

About N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 41162957) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID41162957
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC NameN-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C23H24N6O4S/c1-15(2)12-13-27-21(31)18-6-4-5-7-19(18)28-22(27)24-25-23(28)34-14-20(30)26(3)16-8-10-17(11-9-16)29(32)33/h4-11,15H,12-14H2,1-3H3
InChIKeyJZYFZQWAOZXFAG-UHFFFAOYSA-N
XLogP3.75
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 41162957) is N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)nnc12.
What is the InChIKey of N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is JZYFZQWAOZXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-15(2)12-13-27-21(31)18-6-4-5-7-19(18)28-22(27)24-25-23(28)34-14-20(30)26(3)16-8-10-17(11-9-16)29(32)33/h4-11,15H,12-14H2,1-3H3.
What are the key properties of N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 480.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 41162957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).