5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C13H13N5O — CID 62944290

IUPAC5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C13H13N5O/c1-2-10(9-6-4-3-5-7-9)13-16-12(18-19-13)11-14-8-15-17-11/h3-8,10H,2H2,1H3,(H,14,15,17)
InChIKeyKHYUPYPWTWKTBY-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.40
Rot. Bonds4

About 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62944290) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62944290
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C13H13N5O/c1-2-10(9-6-4-3-5-7-9)13-16-12(18-19-13)11-14-8-15-17-11/h3-8,10H,2H2,1H3,(H,14,15,17)
InChIKeyKHYUPYPWTWKTBY-UHFFFAOYSA-N
XLogP2.40
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62944290) is 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CCC(c1ccccc1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is KHYUPYPWTWKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-10(9-6-4-3-5-7-9)13-16-12(18-19-13)11-14-8-15-17-11/h3-8,10H,2H2,1H3,(H,14,15,17).
What are the key properties of 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 255.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62944290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).