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

C15H18N6OS — CID 38875434

IUPAC3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)n1nnnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)21-14(17-19-20-21)23-10-13-16-12(18-22-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNKYSOHOQNVPYRB-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.69
Rot. Bonds5

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

3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38875434) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38875434
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)n1nnnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)21-14(17-19-20-21)23-10-13-16-12(18-22-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNKYSOHOQNVPYRB-UHFFFAOYSA-N
XLogP2.69
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.69
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-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38875434) is 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)n1nnnc1SCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is NKYSOHOQNVPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-15(2,3)21-14(17-19-20-21)23-10-13-16-12(18-22-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 330.42 g/mol, XLogP of 2.69, 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-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38875434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).