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

C25H24N4O2S — CID 1170222

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-31-22-15-9-8-14-21(22)26-24(30)18-32-25-28-27-23(16-19-10-4-2-5-11-19)29(25)17-20-12-6-3-7-13-20/h2-15H,16-18H2,1H3,(H,26,30)
InChIKeyASVLUMYCVYEOFR-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.66
Rot. Bonds9

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

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1170222) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1170222
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-31-22-15-9-8-14-21(22)26-24(30)18-32-25-28-27-23(16-19-10-4-2-5-11-19)29(25)17-20-12-6-3-7-13-20/h2-15H,16-18H2,1H3,(H,26,30)
InChIKeyASVLUMYCVYEOFR-UHFFFAOYSA-N
XLogP4.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7590722
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 7815447
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7673580
3-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3346978
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1021941
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3167043
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1170222) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ASVLUMYCVYEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-31-22-15-9-8-14-21(22)26-24(30)18-32-25-28-27-23(16-19-10-4-2-5-11-19)29(25)17-20-12-6-3-7-13-20/h2-15H,16-18H2,1H3,(H,26,30).
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1170222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).