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

C13H14N6OS — CID 17403499

IUPAC2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nnc(C)o2)c(C)c1
InChIInChI=1S/C13H14N6OS/c1-8-4-5-11(9(2)6-8)19-13(16-17-18-19)21-7-12-15-14-10(3)20-12/h4-6H,7H2,1-3H3
InChIKeySCIBULKHOWSTCY-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.26
Rot. Bonds4

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

2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 17403499) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID17403499
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nnc(C)o2)c(C)c1
InChIInChI=1S/C13H14N6OS/c1-8-4-5-11(9(2)6-8)19-13(16-17-18-19)21-7-12-15-14-10(3)20-12/h4-6H,7H2,1-3H3
InChIKeySCIBULKHOWSTCY-UHFFFAOYSA-N
XLogP2.26
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
5-[(4-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 2485632
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926
1-(2,4-dimethylphenyl)-5-[(2S)-2-methylbutyl]sulfanyltetrazole
CID 97222986
3-(2-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9036764
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
5-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647121
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763
1-(2,4-dimethylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 26297819

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 17403499) is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1ccc(-n2nnnc2SCc2nnc(C)o2)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is SCIBULKHOWSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-8-4-5-11(9(2)6-8)19-13(16-17-18-19)21-7-12-15-14-10(3)20-12/h4-6H,7H2,1-3H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 302.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 17403499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).