methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C19H21ClN4O3S — CID 97196738

IUPACmethyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1
InChIInChI=1S/C19H21ClN4O3S/c1-26-18(25)16-10-13(27-23-16)11-28-19-22-21-17(14-8-4-5-9-15(14)20)24(19)12-6-2-3-7-12/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyDLVLZMSVNWDIAA-CYBMUJFWSA-N
MW420.92 g/mol
LogP4.12
Rot. Bonds6

About methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 97196738) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID97196738
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Namemethyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1
InChIInChI=1S/C19H21ClN4O3S/c1-26-18(25)16-10-13(27-23-16)11-28-19-22-21-17(14-8-4-5-9-15(14)20)24(19)12-6-2-3-7-12/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyDLVLZMSVNWDIAA-CYBMUJFWSA-N
XLogP4.12
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 52891662
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9264704
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24566709
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2111850

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 97196738) is methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is COC(=O)C1=NO[C@@H](CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1.
What is the InChIKey of methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is DLVLZMSVNWDIAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-26-18(25)16-10-13(27-23-16)11-28-19-22-21-17(14-8-4-5-9-15(14)20)24(19)12-6-2-3-7-12/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 420.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 97196738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).