2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide

C22H22Cl2N4O2S — CID 60533441

IUPAC2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)NC1CCOCC1
InChIInChI=1S/C22H22Cl2N4O2S/c23-16-6-7-18(19(24)12-16)21-26-27-22(28(21)13-15-4-2-1-3-5-15)31-14-20(29)25-17-8-10-30-11-9-17/h1-7,12,17H,8-11,13-14H2,(H,25,29)
InChIKeyBGHSFKFKHHGFFM-UHFFFAOYSA-N
MW477.42 g/mol
LogP4.69
Rot. Bonds7

About 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide

2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide (PubChem CID 60533441) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
PubChem CID60533441
Molecular FormulaC22H22Cl2N4O2S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)NC1CCOCC1
InChIInChI=1S/C22H22Cl2N4O2S/c23-16-6-7-18(19(24)12-16)21-26-27-22(28(21)13-15-4-2-1-3-5-15)31-14-20(29)25-17-8-10-30-11-9-17/h1-7,12,17H,8-11,13-14H2,(H,25,29)
InChIKeyBGHSFKFKHHGFFM-UHFFFAOYSA-N
XLogP4.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide with MolForge

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Related Compounds

2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
CID 1313681
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4033165
4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4677128
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4853870
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide (CID 60533441) is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)NC1CCOCC1.
What is the InChIKey of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide?
The InChIKey is BGHSFKFKHHGFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c23-16-6-7-18(19(24)12-16)21-26-27-22(28(21)13-15-4-2-1-3-5-15)31-14-20(29)25-17-8-10-30-11-9-17/h1-7,12,17H,8-11,13-14H2,(H,25,29).
What are the key properties of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide?
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide has a molecular weight of 477.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 60533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).