(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C18H15Cl2N3OS — CID 8569219

IUPAC(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3OS/c1-11(16(24)12-7-9-13(19)10-8-12)25-18-22-21-17(23(18)2)14-5-3-4-6-15(14)20/h3-11H,1-2H3/t11-/m1/s1
InChIKeyIWZSNVZYIPSIAP-LLVKDONJSA-N
MW392.31 g/mol
LogP5.15
Rot. Bonds5

About (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 8569219) has the molecular formula C18H15Cl2N3OS and a molecular weight of 392.31 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID8569219
Molecular FormulaC18H15Cl2N3OS
Molecular Weight392.31 g/mol
Exact Mass391.03
IUPAC Name(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3OS/c1-11(16(24)12-7-9-13(19)10-8-12)25-18-22-21-17(23(18)2)14-5-3-4-6-15(14)20/h3-11H,1-2H3/t11-/m1/s1
InChIKeyIWZSNVZYIPSIAP-LLVKDONJSA-N
XLogP5.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
N-[4-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 55355996
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8600805
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427152
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112782844
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 8569219) is (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is IWZSNVZYIPSIAP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15Cl2N3OS/c1-11(16(24)12-7-9-13(19)10-8-12)25-18-22-21-17(23(18)2)14-5-3-4-6-15(14)20/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 392.31 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8569219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).