N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C12H17N5OS — CID 83200652

IUPACN-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C12H17N5OS/c1-3-13-10-7-19-6-9(10)12-15-11(16-18-12)8-4-14-17(2)5-8/h4-5,9-10,13H,3,6-7H2,1-2H3
InChIKeyGPGGLDQLSXAGPP-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.28
Rot. Bonds4

About N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83200652) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83200652
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C12H17N5OS/c1-3-13-10-7-19-6-9(10)12-15-11(16-18-12)8-4-14-17(2)5-8/h4-5,9-10,13H,3,6-7H2,1-2H3
InChIKeyGPGGLDQLSXAGPP-UHFFFAOYSA-N
XLogP1.28
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83200652) is N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is CCNC1CSCC1c1nc(-c2cnn(C)c2)no1.
What is the InChIKey of N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is GPGGLDQLSXAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-13-10-7-19-6-9(10)12-15-11(16-18-12)8-4-14-17(2)5-8/h4-5,9-10,13H,3,6-7H2,1-2H3.
What are the key properties of N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 279.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83200652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).