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

C19H16N4O3S — CID 52634881

IUPAC5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2c2ccccc12
InChIInChI=1S/C19H16N4O3S/c1-13-11-18-20-21-19(22(18)17-8-3-2-7-16(13)17)27-10-9-26-15-6-4-5-14(12-15)23(24)25/h2-8,11-12H,9-10H2,1H3
InChIKeyLRRNHWFXKMZPNO-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.27
Rot. Bonds6

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

5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 52634881) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID52634881
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2c2ccccc12
InChIInChI=1S/C19H16N4O3S/c1-13-11-18-20-21-19(22(18)17-8-3-2-7-16(13)17)27-10-9-26-15-6-4-5-14(12-15)23(24)25/h2-8,11-12H,9-10H2,1H3
InChIKeyLRRNHWFXKMZPNO-UHFFFAOYSA-N
XLogP4.27
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
CID 60597214
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16960574
1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
CID 21000054
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 40579210
N-(cyclopropylmethyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 31084124
3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 46484176

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (CID 52634881) is 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2c2ccccc12.
What is the InChIKey of 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is LRRNHWFXKMZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-13-11-18-20-21-19(22(18)17-8-3-2-7-16(13)17)27-10-9-26-15-6-4-5-14(12-15)23(24)25/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 380.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 52634881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).