2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C19H19N5O4S — CID 21382931

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O4S/c1-3-23-18(13-7-5-4-6-8-13)21-22-19(23)29-12-17(25)20-15-10-9-14(28-2)11-16(15)24(26)27/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyBUKMOWJJZYYTSZ-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.61
Rot. Bonds8

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 21382931) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID21382931
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O4S/c1-3-23-18(13-7-5-4-6-8-13)21-22-19(23)29-12-17(25)20-15-10-9-14(28-2)11-16(15)24(26)27/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyBUKMOWJJZYYTSZ-UHFFFAOYSA-N
XLogP3.61
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.61
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-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382993
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17301729
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2042438
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7813612
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3588647
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 71006671
N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136778
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1207206
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727977
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17380617
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 21382931) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is BUKMOWJJZYYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-23-18(13-7-5-4-6-8-13)21-22-19(23)29-12-17(25)20-15-10-9-14(28-2)11-16(15)24(26)27/h4-11H,3,12H2,1-2H3,(H,20,25).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 21382931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).