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

C22H20N4O2S2 — CID 1051915

IUPACN-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-28-18-11-9-16(10-12-18)14-23-20(27)15-30-22-25-24-21(19-8-5-13-29-19)26(22)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyZTPOXVPRSONXFP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.41
Rot. Bonds8

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

N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1051915) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1051915
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-28-18-11-9-16(10-12-18)14-23-20(27)15-30-22-25-24-21(19-8-5-13-29-19)26(22)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyZTPOXVPRSONXFP-UHFFFAOYSA-N
XLogP4.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
N-(3,4-Dimethoxyphenyl)-2-((4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 662382
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2486011
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3132278
2-[5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 644693
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 647446
N-(2-Methoxy-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647667
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 653994
N-(3,4-dimethoxyphenyl)-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662557

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1051915) is N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZTPOXVPRSONXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-28-18-11-9-16(10-12-18)14-23-20(27)15-30-22-25-24-21(19-8-5-13-29-19)26(22)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1051915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).