5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

C19H16ClN5OS — CID 84603191

IUPAC5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN5OS/c1-2-25-18(14-9-6-10-15(20)11-14)22-23-19(25)27-12-16-21-17(24-26-16)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyNKQCQCQERRHBQC-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.96
Rot. Bonds6

About 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 84603191) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID84603191
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN5OS/c1-2-25-18(14-9-6-10-15(20)11-14)22-23-19(25)27-12-16-21-17(24-26-16)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyNKQCQCQERRHBQC-UHFFFAOYSA-N
XLogP4.96
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 42987880
5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 135563543
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
3-(4-chlorophenyl)-5-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2772910
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 112777063
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43031687
3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 27715048
3-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38081992

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 84603191) is 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is NKQCQCQERRHBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-25-18(14-9-6-10-15(20)11-14)22-23-19(25)27-12-16-21-17(24-26-16)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 397.89 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 84603191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).