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

C20H16ClN5O4S — CID 55309064

IUPACN-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccc(Cl)cc4[N+](=O)[O-])n3c2c1
InChIInChI=1S/C20H16ClN5O4S/c1-11-7-18-23-24-20(25(18)16-9-13(30-2)4-5-14(11)16)31-10-19(27)22-15-6-3-12(21)8-17(15)26(28)29/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyUZJLFMHTTCBDET-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.49
Rot. Bonds6

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

N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 55309064) has the molecular formula C20H16ClN5O4S and a molecular weight of 457.90 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID55309064
Molecular FormulaC20H16ClN5O4S
Molecular Weight457.90 g/mol
Exact Mass457.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccc(Cl)cc4[N+](=O)[O-])n3c2c1
InChIInChI=1S/C20H16ClN5O4S/c1-11-7-18-23-24-20(25(18)16-9-13(30-2)4-5-14(11)16)31-10-19(27)22-15-6-3-12(21)8-17(15)26(28)29/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyUZJLFMHTTCBDET-UHFFFAOYSA-N
XLogP4.49
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.49
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

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
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
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 3988533
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 27045960
2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 28947113

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 55309064) is N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccc(Cl)cc4[N+](=O)[O-])n3c2c1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is UZJLFMHTTCBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4S/c1-11-7-18-23-24-20(25(18)16-9-13(30-2)4-5-14(11)16)31-10-19(27)22-15-6-3-12(21)8-17(15)26(28)29/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 457.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 55309064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).