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

C18H15Cl2N3O2S — CID 7112930

IUPACmethyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C18H15Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-7-3-4-8-13(12)19)23(18)15-10-6-5-9-14(15)20/h3-11H,1-2H3/t11-/m1/s1
InChIKeyIMIOSVFGAAQGEN-LLVKDONJSA-N
MW408.31 g/mol
LogP4.89
Rot. Bonds5

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

methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7112930) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7112930
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Namemethyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C18H15Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-7-3-4-8-13(12)19)23(18)15-10-6-5-9-14(15)20/h3-11H,1-2H3/t11-/m1/s1
InChIKeyIMIOSVFGAAQGEN-LLVKDONJSA-N
XLogP4.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970635
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8600805
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4012879
(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40834438
methyl 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 24712205
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7112930) is methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1Cl.
What is the InChIKey of methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is IMIOSVFGAAQGEN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-7-3-4-8-13(12)19)23(18)15-10-6-5-9-14(15)20/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 408.31 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7112930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).