2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C22H21N5O5S — CID 3190012

IUPAC2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4C)n3c2cc1OC
InChIInChI=1S/C22H21N5O5S/c1-12-8-15(27(29)30)5-6-16(12)23-20(28)11-33-22-25-24-21-13(2)7-14-9-18(31-3)19(32-4)10-17(14)26(21)22/h5-10H,11H2,1-4H3,(H,23,28)
InChIKeyWZIPGQRHSXRBHD-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.16
Rot. Bonds7

About 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 3190012) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID3190012
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4C)n3c2cc1OC
InChIInChI=1S/C22H21N5O5S/c1-12-8-15(27(29)30)5-6-16(12)23-20(28)11-33-22-25-24-21-13(2)7-14-9-18(31-3)19(32-4)10-17(14)26(21)22/h5-10H,11H2,1-4H3,(H,23,28)
InChIKeyWZIPGQRHSXRBHD-UHFFFAOYSA-N
XLogP4.16
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.16
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'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1135778
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1135760
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
N-(2,4-dimethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 3190021
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35950250
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35946959
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 3190012) is 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is COc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4C)n3c2cc1OC.
What is the InChIKey of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is WZIPGQRHSXRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-12-8-15(27(29)30)5-6-16(12)23-20(28)11-33-22-25-24-21-13(2)7-14-9-18(31-3)19(32-4)10-17(14)26(21)22/h5-10H,11H2,1-4H3,(H,23,28).
What are the key properties of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 467.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 3190012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).