N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide

C20H20N4O3S — CID 6495571

IUPACN-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccccc2)n1C
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-10-6-7-11-17(15)27-2)22-23-20(24)28-13-16(25)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeySFCDEIOXZVPTDB-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.98
Rot. Bonds8

About N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide

N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 6495571) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
PubChem CID6495571
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccccc2)n1C
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-10-6-7-11-17(15)27-2)22-23-20(24)28-13-16(25)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeySFCDEIOXZVPTDB-UHFFFAOYSA-N
XLogP2.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
2-(Benzylsulfanyl)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416465
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-{2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 650444
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
3-[[2-[[4-Ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 1303882
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (CID 6495571) is N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccccc2)n1C.
What is the InChIKey of N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is SFCDEIOXZVPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-10-6-7-11-17(15)27-2)22-23-20(24)28-13-16(25)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,26).
What are the key properties of N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 6495571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).