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

C20H20N4O3S — CID 6495557

IUPACN-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyWCNAMGHCIZRBCF-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.98
Rot. Bonds8

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

N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 6495557) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
PubChem CID6495557
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyWCNAMGHCIZRBCF-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

N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
Asn02563583
CID 3167869
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
N-Biphenyl-2-yl-2-[4-ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654233
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
{[5-[4-(benzoylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1156481
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-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (CID 6495557) is N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is WCNAMGHCIZRBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,26).
What are the key properties of N-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
N-(4-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-(4-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 6495557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).