N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide

C21H19ClN6O2S — CID 92645326

IUPACN-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H19ClN6O2S/c1-3-28-19(14-8-10-15(11-9-14)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)16-6-4-5-7-17(16)22/h4-11H,3,12H2,1-2H3,(H,23,29)
InChIKeyRGRPCVFPDIQOBZ-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.92
Rot. Bonds7

About N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 92645326) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID92645326
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC NameN-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H19ClN6O2S/c1-3-28-19(14-8-10-15(11-9-14)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)16-6-4-5-7-17(16)22/h4-11H,3,12H2,1-2H3,(H,23,29)
InChIKeyRGRPCVFPDIQOBZ-UHFFFAOYSA-N
XLogP4.92
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-ethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8707887
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30103342
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708382
N-[3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708254
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
N-(4-acetamidophenyl)-2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1290570
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 92645326) is N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide is CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is RGRPCVFPDIQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-3-28-19(14-8-10-15(11-9-14)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)16-6-4-5-7-17(16)22/h4-11H,3,12H2,1-2H3,(H,23,29).
What are the key properties of N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 454.94 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 92645326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).