3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole

C16H14N6O — CID 53172639

IUPAC3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(-c4ccccn4)n3)cc21
InChIInChI=1S/C16H14N6O/c1-10(2)22-14-9-11(6-7-12(14)19-21-22)15-18-16(23-20-15)13-5-3-4-8-17-13/h3-10H,1-2H3
InChIKeySGPDJUTVYXEKMT-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.12
Rot. Bonds3

About 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole

3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 53172639) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID53172639
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(-c4ccccn4)n3)cc21
InChIInChI=1S/C16H14N6O/c1-10(2)22-14-9-11(6-7-12(14)19-21-22)15-18-16(23-20-15)13-5-3-4-8-17-13/h3-10H,1-2H3
InChIKeySGPDJUTVYXEKMT-UHFFFAOYSA-N
XLogP3.12
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole (CID 53172639) is 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole is CC(C)n1nnc2ccc(-c3noc(-c4ccccn4)n3)cc21.
What is the InChIKey of 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is SGPDJUTVYXEKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-10(2)22-14-9-11(6-7-12(14)19-21-22)15-18-16(23-20-15)13-5-3-4-8-17-13/h3-10H,1-2H3.
What are the key properties of 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole?
3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 306.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 53172639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).