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

C12H12N6OS — CID 39528755

IUPAC5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnnn3C)no2)c1
InChIInChI=1S/C12H12N6OS/c1-8-4-3-5-9(6-8)11-13-10(15-19-11)7-20-12-14-16-17-18(12)2/h3-6H,7H2,1-2H3
InChIKeyCJECJRKZCLFYGO-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.86
Rot. Bonds4

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

5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 39528755) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID39528755
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnnn3C)no2)c1
InChIInChI=1S/C12H12N6OS/c1-8-4-3-5-9(6-8)11-13-10(15-19-11)7-20-12-14-16-17-18(12)2/h3-6H,7H2,1-2H3
InChIKeyCJECJRKZCLFYGO-UHFFFAOYSA-N
XLogP1.86
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10387366
3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10069433
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
5-(2-chlorophenyl)-3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661602
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 81448567
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 39528755) is 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1cccc(-c2nc(CSc3nnnn3C)no2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is CJECJRKZCLFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-8-4-3-5-9(6-8)11-13-10(15-19-11)7-20-12-14-16-17-18(12)2/h3-6H,7H2,1-2H3.
What are the key properties of 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 288.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 39528755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).