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

C12H12N6OS — CID 38868600

IUPAC3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1nnnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H12N6OS/c1-18-12(14-16-17-18)20-8-11-13-10(15-19-11)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyPDRFLEQLZDLTCQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.48
Rot. Bonds5

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

3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38868600) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38868600
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1nnnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H12N6OS/c1-18-12(14-16-17-18)20-8-11-13-10(15-19-11)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyPDRFLEQLZDLTCQ-UHFFFAOYSA-N
XLogP1.48
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38868600) is 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cn1nnnc1SCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PDRFLEQLZDLTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-18-12(14-16-17-18)20-8-11-13-10(15-19-11)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 288.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).