1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole

C20H20N4O2S — CID 143961520

IUPAC1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole
SMILESC=Cc1cc(CSc2nnnn2-c2cc(C)ccc2C)cc2c1OCCO2
InChIInChI=1S/C20H20N4O2S/c1-4-16-10-15(11-18-19(16)26-8-7-25-18)12-27-20-21-22-23-24(20)17-9-13(2)5-6-14(17)3/h4-6,9-11H,1,7-8,12H2,2-3H3
InChIKeyRIQCTGFYVMDPKU-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.99
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole

1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole (PubChem CID 143961520) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole
PubChem CID143961520
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole
SMILESC=Cc1cc(CSc2nnnn2-c2cc(C)ccc2C)cc2c1OCCO2
InChIInChI=1S/C20H20N4O2S/c1-4-16-10-15(11-18-19(16)26-8-7-25-18)12-27-20-21-22-23-24(20)17-9-13(2)5-6-14(17)3/h4-6,9-11H,1,7-8,12H2,2-3H3
InChIKeyRIQCTGFYVMDPKU-UHFFFAOYSA-N
XLogP3.99
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole (CID 143961520) is 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole is C=Cc1cc(CSc2nnnn2-c2cc(C)ccc2C)cc2c1OCCO2.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole?
The InChIKey is RIQCTGFYVMDPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-16-10-15(11-18-19(16)26-8-7-25-18)12-27-20-21-22-23-24(20)17-9-13(2)5-6-14(17)3/h4-6,9-11H,1,7-8,12H2,2-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole?
1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole has a molecular weight of 380.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-[(5-ethenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]tetrazole is sourced from PubChem (CID 143961520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).