5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C18H16N6O2S — CID 16539049

IUPAC5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2nnnc2SCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-3-5-13(6-4-12)17-19-16(26-21-17)11-27-18-20-22-23-24(18)14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyKVSHEKSLNHBPEE-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.32
Rot. Bonds6

About 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 16539049) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID16539049
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2nnnc2SCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-3-5-13(6-4-12)17-19-16(26-21-17)11-27-18-20-22-23-24(18)14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyKVSHEKSLNHBPEE-UHFFFAOYSA-N
XLogP3.32
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9407687
3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39534269
5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
3-(2-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 30160580
5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51091376
5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8798469
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24598010
5-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 18291133
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 16539049) is 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(-n2nnnc2SCc2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KVSHEKSLNHBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-3-5-13(6-4-12)17-19-16(26-21-17)11-27-18-20-22-23-24(18)14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 380.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16539049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).