N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N6O5S — CID 3318483

IUPACN-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H24N6O5S/c1-12(28)23-14-5-7-15(8-6-14)24-18(29)11-33-21-26-25-20(27(21)22)13-9-16(30-2)19(32-4)17(10-13)31-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyZYGNEEWAYQASEP-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.37
Rot. Bonds9

About N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3318483) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3318483
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC NameN-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H24N6O5S/c1-12(28)23-14-5-7-15(8-6-14)24-18(29)11-33-21-26-25-20(27(21)22)13-9-16(30-2)19(32-4)17(10-13)31-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyZYGNEEWAYQASEP-UHFFFAOYSA-N
XLogP2.37
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 4977798
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 1051715
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
N-(4-ethoxyphenyl)-2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213186

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3318483) is N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2N)cc(OC)c1OC.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZYGNEEWAYQASEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-12(28)23-14-5-7-15(8-6-14)24-18(29)11-33-21-26-25-20(27(21)22)13-9-16(30-2)19(32-4)17(10-13)31-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.53 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3318483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).