N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19N5O5S — CID 2198141

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C19H19N5O5S/c1-23-18(12-5-4-6-13(9-12)24(26)27)21-22-19(23)30-11-17(25)20-15-10-14(28-2)7-8-16(15)29-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyGGMCCBJVTSDJKX-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.14
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2198141) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2198141
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C19H19N5O5S/c1-23-18(12-5-4-6-13(9-12)24(26)27)21-22-19(23)30-11-17(25)20-15-10-14(28-2)7-8-16(15)29-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyGGMCCBJVTSDJKX-UHFFFAOYSA-N
XLogP3.14
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,5-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371271
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
N-(2,4-dimethoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500679
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126135312
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
N-(2,3-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500672
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135716735
2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967484
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4879934
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2198141) is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GGMCCBJVTSDJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-23-18(12-5-4-6-13(9-12)24(26)27)21-22-19(23)30-11-17(25)20-15-10-14(28-2)7-8-16(15)29-3/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 429.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2198141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).