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

C20H17ClN6O2S — CID 55569637

IUPACN-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2noc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H17ClN6O2S/c1-12-24-25-20(27(12)17-5-3-4-16(10-17)22-13(2)28)30-11-18-23-19(29-26-18)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyGHDXVAXZWDNUJN-UHFFFAOYSA-N
MW440.92 g/mol
LogP4.53
Rot. Bonds6

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

N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55569637) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55569637
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC NameN-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2noc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H17ClN6O2S/c1-12-24-25-20(27(12)17-5-3-4-16(10-17)22-13(2)28)30-11-18-23-19(29-26-18)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyGHDXVAXZWDNUJN-UHFFFAOYSA-N
XLogP4.53
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373754
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55685166
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126094692
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 55570211
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691
N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 133371071
5-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46604428
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
1-[5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 42948953
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55569637) is N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2SCc2noc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is GHDXVAXZWDNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-12-24-25-20(27(12)17-5-3-4-16(10-17)22-13(2)28)30-11-18-23-19(29-26-18)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,28).
What are the key properties of N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 440.92 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55569637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).