4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine

C12H11N5O2S — CID 66064768

IUPAC4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
SMILESCc1ccc(SCc2noc(-c3nonc3N)n2)cc1
InChIInChI=1S/C12H11N5O2S/c1-7-2-4-8(5-3-7)20-6-9-14-12(18-15-9)10-11(13)17-19-16-10/h2-5H,6H2,1H3,(H2,13,17)
InChIKeyNILHGUDRFBHTQM-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.30
Rot. Bonds4

About 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine

4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 66064768) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
PubChem CID66064768
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
SMILESCc1ccc(SCc2noc(-c3nonc3N)n2)cc1
InChIInChI=1S/C12H11N5O2S/c1-7-2-4-8(5-3-7)20-6-9-14-12(18-15-9)10-11(13)17-19-16-10/h2-5H,6H2,1H3,(H2,13,17)
InChIKeyNILHGUDRFBHTQM-UHFFFAOYSA-N
XLogP2.30
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine (CID 66064768) is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine is Cc1ccc(SCc2noc(-c3nonc3N)n2)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is NILHGUDRFBHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-7-2-4-8(5-3-7)20-6-9-14-12(18-15-9)10-11(13)17-19-16-10/h2-5H,6H2,1H3,(H2,13,17).
What are the key properties of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 289.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 66064768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).