4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine

C15H15ClN6O2S — CID 91340272

IUPAC4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine
SMILESClc1ccc(-c2noc(CSc3n[nH]c(N4CCOCC4)n3)n2)cc1
InChIInChI=1S/C15H15ClN6O2S/c16-11-3-1-10(2-4-11)13-17-12(24-21-13)9-25-15-18-14(19-20-15)22-5-7-23-8-6-22/h1-4H,5-9H2,(H,18,19,20)
InChIKeyBMDAFTUWWYKYQZ-UHFFFAOYSA-N
MW378.85 g/mol
LogP2.64
Rot. Bonds5

About 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine

4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine (PubChem CID 91340272) has the molecular formula C15H15ClN6O2S and a molecular weight of 378.85 g/mol. Its IUPAC name is 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine
PubChem CID91340272
Molecular FormulaC15H15ClN6O2S
Molecular Weight378.85 g/mol
Exact Mass378.07
IUPAC Name4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine
SMILESClc1ccc(-c2noc(CSc3n[nH]c(N4CCOCC4)n3)n2)cc1
InChIInChI=1S/C15H15ClN6O2S/c16-11-3-1-10(2-4-11)13-17-12(24-21-13)9-25-15-18-14(19-20-15)22-5-7-23-8-6-22/h1-4H,5-9H2,(H,18,19,20)
InChIKeyBMDAFTUWWYKYQZ-UHFFFAOYSA-N
XLogP2.64
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine?
The IUPAC name of 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine (CID 91340272) is 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine?
The canonical SMILES for 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine is Clc1ccc(-c2noc(CSc3n[nH]c(N4CCOCC4)n3)n2)cc1.
What is the InChIKey of 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine?
The InChIKey is BMDAFTUWWYKYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2S/c16-11-3-1-10(2-4-11)13-17-12(24-21-13)9-25-15-18-14(19-20-15)22-5-7-23-8-6-22/h1-4H,5-9H2,(H,18,19,20).
What are the key properties of 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine?
4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine has a molecular weight of 378.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]morpholine is sourced from PubChem (CID 91340272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).