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

C18H16N6OS — CID 9407687

IUPAC3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nc(-c3ccccc3C)no2)cc1
InChIInChI=1S/C18H16N6OS/c1-12-7-9-14(10-8-12)24-18(20-22-23-24)26-11-16-19-17(21-25-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyCAXFIKIBPULKRA-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.62
Rot. Bonds5

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

3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 9407687) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID9407687
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nc(-c3ccccc3C)no2)cc1
InChIInChI=1S/C18H16N6OS/c1-12-7-9-14(10-8-12)24-18(20-22-23-24)26-11-16-19-17(21-25-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyCAXFIKIBPULKRA-UHFFFAOYSA-N
XLogP3.62
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-methylphenyl)-5-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 29461012
3-(2-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 30160580
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
3-(2-chlorophenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9033418
3-(2-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9036764
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24598010
5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8798469
5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18192562
5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 8723550
5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 3250561

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 9407687) is 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-n2nnnc2SCc2nc(-c3ccccc3C)no2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is CAXFIKIBPULKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-12-7-9-14(10-8-12)24-18(20-22-23-24)26-11-16-19-17(21-25-16)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 364.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9407687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).