N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C21H22N6O5S — CID 4560836

IUPACN-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1
InChIInChI=1S/C21H22N6O5S/c1-13-10-15(27(30)31)6-9-17(13)23-20(29)12-33-21-25-24-18(26(21)2)11-19(28)22-14-4-7-16(32-3)8-5-14/h4-10H,11-12H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyPTGAPEXNPKKVHT-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.95
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4560836) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID4560836
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC NameN-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1
InChIInChI=1S/C21H22N6O5S/c1-13-10-15(27(30)31)6-9-17(13)23-20(29)12-33-21-25-24-18(26(21)2)11-19(28)22-14-4-7-16(32-3)8-5-14/h4-10H,11-12H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyPTGAPEXNPKKVHT-UHFFFAOYSA-N
XLogP2.95
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350430
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138541
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 5027918
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
4-methoxy-N-[2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3418705
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 40823617
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5233802
N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4265926
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 4560836) is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PTGAPEXNPKKVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-13-10-15(27(30)31)6-9-17(13)23-20(29)12-33-21-25-24-18(26(21)2)11-19(28)22-14-4-7-16(32-3)8-5-14/h4-10H,11-12H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 470.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4560836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).