4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

C19H17Cl2N3OS — CID 7571390

IUPAC4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C19H17Cl2N3OS/c1-13(25)9-10-26-19-23-22-18(16-8-7-15(20)11-17(16)21)24(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyRQNDKKLNRZPUFG-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.37
Rot. Bonds7

About 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 7571390) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID7571390
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C19H17Cl2N3OS/c1-13(25)9-10-26-19-23-22-18(16-8-7-15(20)11-17(16)21)24(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyRQNDKKLNRZPUFG-UHFFFAOYSA-N
XLogP5.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one with MolForge

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Related Compounds

4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
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
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
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]acetamide
CID 2432345
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1313906
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 7571390) is 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is CC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is RQNDKKLNRZPUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c1-13(25)9-10-26-19-23-22-18(16-8-7-15(20)11-17(16)21)24(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 406.34 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 7571390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).