3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole

C13H12N6O2 — CID 155951530

IUPAC3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)ccn1
InChIInChI=1S/C13H12N6O2/c1-20-9-6-8(4-5-14-9)13-16-12(19-21-13)11-15-10(17-18-11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,17,18)
InChIKeySRJXBAFGMLLNTB-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.80
Rot. Bonds4

About 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 155951530) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole
PubChem CID155951530
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)ccn1
InChIInChI=1S/C13H12N6O2/c1-20-9-6-8(4-5-14-9)13-16-12(19-21-13)11-15-10(17-18-11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,17,18)
InChIKeySRJXBAFGMLLNTB-UHFFFAOYSA-N
XLogP1.80
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole (CID 155951530) is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole is COc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)ccn1.
What is the InChIKey of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is SRJXBAFGMLLNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-20-9-6-8(4-5-14-9)13-16-12(19-21-13)11-15-10(17-18-11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,17,18).
What are the key properties of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 284.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155951530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).