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

C19H19N5O3S2 — CID 21013151

IUPAC2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H19N5O3S2/c1-13-6-8-16(9-7-13)28-11-17-21-22-19(23(17)2)29-12-18(25)20-14-4-3-5-15(10-14)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyZFEMZLJXFXYYJY-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.05
Rot. Bonds8

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

2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 21013151) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID21013151
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H19N5O3S2/c1-13-6-8-16(9-7-13)28-11-17-21-22-19(23(17)2)29-12-18(25)20-14-4-3-5-15(10-14)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyZFEMZLJXFXYYJY-UHFFFAOYSA-N
XLogP4.05
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.05
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-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19642806
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1140126
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350430
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522
2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2206486
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17388132
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1123949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 21013151) is 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is ZFEMZLJXFXYYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-13-6-8-16(9-7-13)28-11-17-21-22-19(23(17)2)29-12-18(25)20-14-4-3-5-15(10-14)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 429.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 21013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).