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

C9H14N6OS — CID 47364545

IUPAC5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnnn2C)no1
InChIInChI=1S/C9H14N6OS/c1-3-4-5-8-10-7(12-16-8)6-17-9-11-13-14-15(9)2/h3-6H2,1-2H3
InChIKeyJNDVFGPDGXRPDF-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.23
Rot. Bonds6

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

5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 47364545) has the molecular formula C9H14N6OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID47364545
Molecular FormulaC9H14N6OS
Molecular Weight254.32 g/mol
Exact Mass254.09
IUPAC Name5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnnn2C)no1
InChIInChI=1S/C9H14N6OS/c1-3-4-5-8-10-7(12-16-8)6-17-9-11-13-14-15(9)2/h3-6H2,1-2H3
InChIKeyJNDVFGPDGXRPDF-UHFFFAOYSA-N
XLogP1.23
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 47364545) is 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1nc(CSc2nnnn2C)no1.
What is the InChIKey of 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JNDVFGPDGXRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS/c1-3-4-5-8-10-7(12-16-8)6-17-9-11-13-14-15(9)2/h3-6H2,1-2H3.
What are the key properties of 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 254.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47364545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).