3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole

C13H12N6O2 — CID 97437113

IUPAC3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole
SMILESc1cc(-c2nc([C@@H]3CCOC3)no2)cc(-n2cnnc2)n1
InChIInChI=1S/C13H12N6O2/c1-3-14-11(19-7-15-16-8-19)5-9(1)13-17-12(18-21-13)10-2-4-20-6-10/h1,3,5,7-8,10H,2,4,6H2/t10-/m1/s1
InChIKeyBTLJZTXRLGZBCE-SNVBAGLBSA-N
MW284.28 g/mol
LogP1.22
Rot. Bonds3

About 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole

3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole (PubChem CID 97437113) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole
PubChem CID97437113
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole
SMILESc1cc(-c2nc([C@@H]3CCOC3)no2)cc(-n2cnnc2)n1
InChIInChI=1S/C13H12N6O2/c1-3-14-11(19-7-15-16-8-19)5-9(1)13-17-12(18-21-13)10-2-4-20-6-10/h1,3,5,7-8,10H,2,4,6H2/t10-/m1/s1
InChIKeyBTLJZTXRLGZBCE-SNVBAGLBSA-N
XLogP1.22
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole (CID 97437113) is 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole is c1cc(-c2nc([C@@H]3CCOC3)no2)cc(-n2cnnc2)n1.
What is the InChIKey of 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is BTLJZTXRLGZBCE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-3-14-11(19-7-15-16-8-19)5-9(1)13-17-12(18-21-13)10-2-4-20-6-10/h1,3,5,7-8,10H,2,4,6H2/t10-/m1/s1.
What are the key properties of 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole?
3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 284.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-oxolan-3-yl]-5-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97437113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).