N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19N5O4S — CID 16959186

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H19N5O4S/c1-12-4-9-16(24(26)27)18(13(12)2)21-17(25)10-29-19-22-20-11-23(19)14-5-7-15(28-3)8-6-14/h4-9,11H,10H2,1-3H3,(H,21,25)
InChIKeyFRNRCEFEUXEVHR-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.53
Rot. Bonds7

About N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16959186) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16959186
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H19N5O4S/c1-12-4-9-16(24(26)27)18(13(12)2)21-17(25)10-29-19-22-20-11-23(19)14-5-7-15(28-3)8-6-14/h4-9,11H,10H2,1-3H3,(H,21,25)
InChIKeyFRNRCEFEUXEVHR-UHFFFAOYSA-N
XLogP3.53
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.53
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-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509276
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786995
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 24662746
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 46583850
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55513626

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16959186) is N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FRNRCEFEUXEVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12-4-9-16(24(26)27)18(13(12)2)21-17(25)10-29-19-22-20-11-23(19)14-5-7-15(28-3)8-6-14/h4-9,11H,10H2,1-3H3,(H,21,25).
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16959186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).