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

C18H14ClN5O2S — CID 24661635

IUPAC5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(SCc3noc(-c4ccccc4Cl)n3)n[nH]2)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-25-12-8-6-11(7-9-12)16-21-18(23-22-16)27-10-15-20-17(26-24-15)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyFPSCYSXBKQMGHV-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.48
Rot. Bonds6

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

5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24661635) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24661635
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(SCc3noc(-c4ccccc4Cl)n3)n[nH]2)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-25-12-8-6-11(7-9-12)16-21-18(23-22-16)27-10-15-20-17(26-24-15)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyFPSCYSXBKQMGHV-UHFFFAOYSA-N
XLogP4.48
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
5-(2-chlorophenyl)-3-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661727
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 38877510
5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661728
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 24661659
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622576
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
2-(2-chlorophenyl)-5-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644789
3-(2-methoxyphenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17395571
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24661635) is 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(SCc3noc(-c4ccccc4Cl)n3)n[nH]2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is FPSCYSXBKQMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-25-12-8-6-11(7-9-12)16-21-18(23-22-16)27-10-15-20-17(26-24-15)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 399.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24661635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).