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

C20H21N5O3S — CID 7869690

IUPACN-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C20H21N5O3S/c1-13(26)21-14-7-6-8-15(11-14)22-18(27)12-29-20-24-23-19(25(20)2)16-9-4-5-10-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyJCRTTXNBHOREEH-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.18
Rot. Bonds7

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

N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7869690) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7869690
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C20H21N5O3S/c1-13(26)21-14-7-6-8-15(11-14)22-18(27)12-29-20-24-23-19(25(20)2)16-9-4-5-10-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyJCRTTXNBHOREEH-UHFFFAOYSA-N
XLogP3.18
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897385
N-(3-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2399177
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
N-(4-methoxy-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422401
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6467886
N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151362
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
N-(3-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996644

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7869690) is N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1C.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JCRTTXNBHOREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13(26)21-14-7-6-8-15(11-14)22-18(27)12-29-20-24-23-19(25(20)2)16-9-4-5-10-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7869690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).