[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C11H16BrN5OS — CID 102629843

IUPAC[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESCCc1nn(CC)c(CSc2nnc(CN)o2)c1Br
InChIInChI=1S/C11H16BrN5OS/c1-3-7-10(12)8(17(4-2)16-7)6-19-11-15-14-9(5-13)18-11/h3-6,13H2,1-2H3
InChIKeyDRAWYRNDGNUHFB-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.36
Rot. Bonds6

About [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102629843) has the molecular formula C11H16BrN5OS and a molecular weight of 346.25 g/mol. Its IUPAC name is [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102629843
Molecular FormulaC11H16BrN5OS
Molecular Weight346.25 g/mol
Exact Mass345.03
IUPAC Name[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESCCc1nn(CC)c(CSc2nnc(CN)o2)c1Br
InChIInChI=1S/C11H16BrN5OS/c1-3-7-10(12)8(17(4-2)16-7)6-19-11-15-14-9(5-13)18-11/h3-6,13H2,1-2H3
InChIKeyDRAWYRNDGNUHFB-UHFFFAOYSA-N
XLogP2.36
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102629843) is [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is CCc1nn(CC)c(CSc2nnc(CN)o2)c1Br.
What is the InChIKey of [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is DRAWYRNDGNUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5OS/c1-3-7-10(12)8(17(4-2)16-7)6-19-11-15-14-9(5-13)18-11/h3-6,13H2,1-2H3.
What are the key properties of [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 346.25 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102629843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).