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

C20H21N5O3S — CID 661380

IUPAC2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIInChI=1S/C20H21N5O3S/c1-13(26)21-15-10-8-14(9-11-15)19-23-24-20(25(19)2)29-12-18(27)22-16-6-4-5-7-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyWRJPBPQPWICDBW-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.18
Rot. Bonds7

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

2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 661380) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID661380
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIInChI=1S/C20H21N5O3S/c1-13(26)21-15-10-8-14(9-11-15)19-23-24-20(25(19)2)29-12-18(27)22-16-6-4-5-7-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyWRJPBPQPWICDBW-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

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
Asn02563583
CID 3167869
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
N-(2-Methoxy-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 866190
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1083045
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
methyl (2E)-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}(2-phenylhydrazinylidene)ethanoate
CID 6375084
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
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 661380) is 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C.
What is the InChIKey of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WRJPBPQPWICDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13(26)21-15-10-8-14(9-11-15)19-23-24-20(25(19)2)29-12-18(27)22-16-6-4-5-7-17(16)28-3/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)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 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 661380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).