2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

C18H12ClN5O2S — CID 171987792

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccccc1)C(Sc1nnc(-c2ccc(Cl)cc2)o1)n1cncn1
InChIInChI=1S/C18H12ClN5O2S/c19-14-8-6-13(7-9-14)16-22-23-18(26-16)27-17(24-11-20-10-21-24)15(25)12-4-2-1-3-5-12/h1-11,17H
InChIKeyOITRUHYKFAYQDK-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.16
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 171987792) has the molecular formula C18H12ClN5O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID171987792
Molecular FormulaC18H12ClN5O2S
Molecular Weight397.85 g/mol
Exact Mass397.04
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccccc1)C(Sc1nnc(-c2ccc(Cl)cc2)o1)n1cncn1
InChIInChI=1S/C18H12ClN5O2S/c19-14-8-6-13(7-9-14)16-22-23-18(26-16)27-17(24-11-20-10-21-24)15(25)12-4-2-1-3-5-12/h1-11,17H
InChIKeyOITRUHYKFAYQDK-UHFFFAOYSA-N
XLogP4.16
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
CID 7223756
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (CID 171987792) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is O=C(c1ccccc1)C(Sc1nnc(-c2ccc(Cl)cc2)o1)n1cncn1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is OITRUHYKFAYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S/c19-14-8-6-13(7-9-14)16-22-23-18(26-16)27-17(24-11-20-10-21-24)15(25)12-4-2-1-3-5-12/h1-11,17H.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 397.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 171987792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).