3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one

C21H21ClN4O2S — CID 60586336

IUPAC3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c22-18-10-5-4-9-17(18)19-23-24-20(26(19)15-16-7-2-1-3-8-16)29-14-6-11-25-12-13-28-21(25)27/h1-5,7-10H,6,11-15H2
InChIKeyIZLMRDDGFTXRII-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.58
Rot. Bonds8

About 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one

3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one (PubChem CID 60586336) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
PubChem CID60586336
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c22-18-10-5-4-9-17(18)19-23-24-20(26(19)15-16-7-2-1-3-8-16)29-14-6-11-25-12-13-28-21(25)27/h1-5,7-10H,6,11-15H2
InChIKeyIZLMRDDGFTXRII-UHFFFAOYSA-N
XLogP4.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 47772477
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
CID 135719527
4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
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
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 9119985

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one (CID 60586336) is 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one?
The InChIKey is IZLMRDDGFTXRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-18-10-5-4-9-17(18)19-23-24-20(26(19)15-16-7-2-1-3-8-16)29-14-6-11-25-12-13-28-21(25)27/h1-5,7-10H,6,11-15H2.
What are the key properties of 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one?
3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one has a molecular weight of 428.95 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 60586336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).