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

C19H14FN5O3S — CID 40579210

IUPACN-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2c2ccccc12
InChIInChI=1S/C19H14FN5O3S/c1-11-8-17-22-23-19(24(17)15-5-3-2-4-13(11)15)29-10-18(26)21-12-6-7-14(20)16(9-12)25(27)28/h2-9H,10H2,1H3,(H,21,26)
InChIKeyIETGWJZDVSPTOB-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.97
Rot. Bonds5

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

N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 40579210) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID40579210
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2c2ccccc12
InChIInChI=1S/C19H14FN5O3S/c1-11-8-17-22-23-19(24(17)15-5-3-2-4-13(11)15)29-10-18(26)21-12-6-7-14(20)16(9-12)25(27)28/h2-9H,10H2,1H3,(H,21,26)
InChIKeyIETGWJZDVSPTOB-UHFFFAOYSA-N
XLogP3.97
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2390501
N-(4-fluoro-3-nitrophenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41382079
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 35655500
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2408907
N-(4-fluorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 23965941
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41282069
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147
N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1249465
N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46303914
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 40579210) is N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2c2ccccc12.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is IETGWJZDVSPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c1-11-8-17-22-23-19(24(17)15-5-3-2-4-13(11)15)29-10-18(26)21-12-6-7-14(20)16(9-12)25(27)28/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 411.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 40579210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).