5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole

C15H12N4O2S — CID 828487

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12N4O2S/c1-2-4-12(5-3-1)19-15(16-17-18-19)22-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2
InChIKeyHBUAOGXFBYIJLZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.68
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole

5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole (PubChem CID 828487) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole
PubChem CID828487
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12N4O2S/c1-2-4-12(5-3-1)19-15(16-17-18-19)22-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2
InChIKeyHBUAOGXFBYIJLZ-UHFFFAOYSA-N
XLogP2.68
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole (CID 828487) is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole is c1ccc(-n2nnnc2SCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole?
The InChIKey is HBUAOGXFBYIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-2-4-12(5-3-1)19-15(16-17-18-19)22-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole?
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole has a molecular weight of 312.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenyltetrazole is sourced from PubChem (CID 828487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).