2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

C20H17N5O4S — CID 29332253

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n3c2c1
InChIInChI=1S/C20H17N5O4S/c1-12-9-18-22-23-20(24(18)17-10-13(29-2)7-8-14(12)17)30-11-19(26)21-15-5-3-4-6-16(15)25(27)28/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyIBAXCOSVPVVWEP-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.84
Rot. Bonds6

About 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 29332253) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID29332253
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n3c2c1
InChIInChI=1S/C20H17N5O4S/c1-12-9-18-22-23-20(24(18)17-10-13(29-2)7-8-14(12)17)30-11-19(26)21-15-5-3-4-6-16(15)25(27)28/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyIBAXCOSVPVVWEP-UHFFFAOYSA-N
XLogP3.84
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 55309064
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 40579210
N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 112776187
4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
CID 55309164
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17301729
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16960574

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 29332253) is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is COc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n3c2c1.
What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is IBAXCOSVPVVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-12-9-18-22-23-20(24(18)17-10-13(29-2)7-8-14(12)17)30-11-19(26)21-15-5-3-4-6-16(15)25(27)28/h3-10H,11H2,1-2H3,(H,21,26).
What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 29332253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).