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

C18H16ClN3OS — CID 41089151

IUPAC(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-12(16(23)13-8-4-3-5-9-13)24-18-21-20-17(22(18)2)14-10-6-7-11-15(14)19/h3-12H,1-2H3/t12-/m1/s1
InChIKeyDWVFHNNJSTWAEP-GFCCVEGCSA-N
MW357.87 g/mol
LogP4.50
Rot. Bonds5

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

(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 41089151) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID41089151
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-12(16(23)13-8-4-3-5-9-13)24-18-21-20-17(22(18)2)14-10-6-7-11-15(14)19/h3-12H,1-2H3/t12-/m1/s1
InChIKeyDWVFHNNJSTWAEP-GFCCVEGCSA-N
XLogP4.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one with MolForge

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
N-[4-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 55355996
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8600805
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (CID 41089151) is (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is DWVFHNNJSTWAEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-12(16(23)13-8-4-3-5-9-13)24-18-21-20-17(22(18)2)14-10-6-7-11-15(14)19/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 357.87 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 41089151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).