8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

C20H18N4O3S — CID 16960574

IUPAC8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SC(C)c4cccc([N+](=O)[O-])c4)n3c2c1
InChIInChI=1S/C20H18N4O3S/c1-12-9-19-21-22-20(23(19)18-11-16(27-3)7-8-17(12)18)28-13(2)14-5-4-6-15(10-14)24(25)26/h4-11,13H,1-3H3
InChIKeyAQDNJWPZBBVIMN-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.96
Rot. Bonds5

About 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 16960574) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID16960574
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SC(C)c4cccc([N+](=O)[O-])c4)n3c2c1
InChIInChI=1S/C20H18N4O3S/c1-12-9-19-21-22-20(23(19)18-11-16(27-3)7-8-17(12)18)28-13(2)14-5-4-6-15(10-14)24(25)26/h4-11,13H,1-3H3
InChIKeyAQDNJWPZBBVIMN-UHFFFAOYSA-N
XLogP4.96
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40973914
3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8652205
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
N-benzyl-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methylpropanamide
CID 55309097
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
(2S)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 40973836
2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18092321
N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 55753771
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
CID 40973898

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (CID 16960574) is 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is COc1ccc2c(C)cc3nnc(SC(C)c4cccc([N+](=O)[O-])c4)n3c2c1.
What is the InChIKey of 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is AQDNJWPZBBVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-9-19-21-22-20(23(19)18-11-16(27-3)7-8-17(12)18)28-13(2)14-5-4-6-15(10-14)24(25)26/h4-11,13H,1-3H3.
What are the key properties of 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 394.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 16960574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).