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

C16H14N6O — CID 53095322

IUPAC3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCCn1nnc2cc(-c3noc(-c4ccncc4)n3)ccc21
InChIInChI=1S/C16H14N6O/c1-2-9-22-14-4-3-12(10-13(14)19-21-22)15-18-16(23-20-15)11-5-7-17-8-6-11/h3-8,10H,2,9H2,1H3
InChIKeyUXNRDDJHSYJXLC-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.95
Rot. Bonds4

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

3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 53095322) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID53095322
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCCn1nnc2cc(-c3noc(-c4ccncc4)n3)ccc21
InChIInChI=1S/C16H14N6O/c1-2-9-22-14-4-3-12(10-13(14)19-21-22)15-18-16(23-20-15)11-5-7-17-8-6-11/h3-8,10H,2,9H2,1H3
InChIKeyUXNRDDJHSYJXLC-UHFFFAOYSA-N
XLogP2.95
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-bromophenyl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095306
5-(5-nitrofuran-2-yl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095311
2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179931
N-[4-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53095225
5-(5-methyl-1-propylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 72868764
3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
3-ethyl-6-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065719
5-(4-ethoxyphenyl)-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030936
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
3-(1-methylbenzimidazol-5-yl)-5-phenyl-1,2,4-oxadiazole
CID 122231731
5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172625
2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179946

Frequently Asked Questions

What is the IUPAC name of 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole (CID 53095322) is 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole is CCCn1nnc2cc(-c3noc(-c4ccncc4)n3)ccc21.
What is the InChIKey of 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is UXNRDDJHSYJXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-2-9-22-14-4-3-12(10-13(14)19-21-22)15-18-16(23-20-15)11-5-7-17-8-6-11/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole?
3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 306.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 53095322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).