5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

C19H16N4O2S — CID 21000072

IUPAC5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2c2c(C)cccc12
InChIInChI=1S/C19H16N4O2S/c1-12-4-3-5-16-13(2)10-17-20-21-19(22(17)18(12)16)26-11-14-6-8-15(9-7-14)23(24)25/h3-10H,11H2,1-2H3
InChIKeyBMULJRGGCIBWAT-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.70
Rot. Bonds4

About 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 21000072) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID21000072
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2c2c(C)cccc12
InChIInChI=1S/C19H16N4O2S/c1-12-4-3-5-16-13(2)10-17-20-21-19(22(17)18(12)16)26-11-14-6-8-15(9-7-14)23(24)25/h3-10H,11H2,1-2H3
InChIKeyBMULJRGGCIBWAT-UHFFFAOYSA-N
XLogP4.70
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000063
9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16876590
4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36983442
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21000082
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 22694003
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 16876564
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029
6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531486

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (CID 21000072) is 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2c2c(C)cccc12.
What is the InChIKey of 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is BMULJRGGCIBWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-4-3-5-16-13(2)10-17-20-21-19(22(17)18(12)16)26-11-14-6-8-15(9-7-14)23(24)25/h3-10H,11H2,1-2H3.
What are the key properties of 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 364.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 21000072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).