5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole

C9H13N5O — CID 50979520

IUPAC5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1nc(CCn2cnnc2)no1
InChIInChI=1S/C9H13N5O/c1-7(2)9-12-8(13-15-9)3-4-14-5-10-11-6-14/h5-7H,3-4H2,1-2H3
InChIKeyOYEHLLMZPMNEFR-UHFFFAOYSA-N
MW207.24 g/mol
LogP1.03
Rot. Bonds4

About 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole

5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 50979520) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole
PubChem CID50979520
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1nc(CCn2cnnc2)no1
InChIInChI=1S/C9H13N5O/c1-7(2)9-12-8(13-15-9)3-4-14-5-10-11-6-14/h5-7H,3-4H2,1-2H3
InChIKeyOYEHLLMZPMNEFR-UHFFFAOYSA-N
XLogP1.03
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole (CID 50979520) is 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole is CC(C)c1nc(CCn2cnnc2)no1.
What is the InChIKey of 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is OYEHLLMZPMNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-7(2)9-12-8(13-15-9)3-4-14-5-10-11-6-14/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 207.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50979520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).