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

C24H24ClN5O2S — CID 5309405

IUPACN-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-29-13-5-7-19(29)14-22-27-28-24(30(22)18-9-11-20(32-2)12-10-18)33-16-23(31)26-15-17-6-3-4-8-21(17)25/h3-13H,14-16H2,1-2H3,(H,26,31)
InChIKeyJIYFJNODCDFJEO-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.27
Rot. Bonds9

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

N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309405) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309405
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-29-13-5-7-19(29)14-22-27-28-24(30(22)18-9-11-20(32-2)12-10-18)33-16-23(31)26-15-17-6-3-4-8-21(17)25/h3-13H,14-16H2,1-2H3,(H,26,31)
InChIKeyJIYFJNODCDFJEO-UHFFFAOYSA-N
XLogP4.27
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5309721
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873852
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5307846
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5307841
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308984
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308639
N-(3-chloro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873823
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20865190
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 50744233
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309405) is N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JIYFJNODCDFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-29-13-5-7-19(29)14-22-27-28-24(30(22)18-9-11-20(32-2)12-10-18)33-16-23(31)26-15-17-6-3-4-8-21(17)25/h3-13H,14-16H2,1-2H3,(H,26,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.01 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).