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

C25H23ClN4O2S — CID 34652272

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN4O2S/c1-29(16-18-7-6-10-22(15-18)32-2)23(31)17-33-25-28-27-24(19-8-4-3-5-9-19)30(25)21-13-11-20(26)12-14-21/h3-15H,16-17H2,1-2H3
InChIKeyPAZDFFWGXUYGGR-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.35
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 34652272) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID34652272
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN4O2S/c1-29(16-18-7-6-10-22(15-18)32-2)23(31)17-33-25-28-27-24(19-8-4-3-5-9-19)30(25)21-13-11-20(26)12-14-21/h3-15H,16-17H2,1-2H3
InChIKeyPAZDFFWGXUYGGR-UHFFFAOYSA-N
XLogP5.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30443185
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 41426866
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7879624
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2518415
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55308391

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 34652272) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is PAZDFFWGXUYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-29(16-18-7-6-10-22(15-18)32-2)23(31)17-33-25-28-27-24(19-8-4-3-5-9-19)30(25)21-13-11-20(26)12-14-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 479.01 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 34652272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).