3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole

C21H19N5O — CID 53009475

IUPAC3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1)\c1ccccc1
InChIInChI=1S/C21H19N5O/c1-2-6-15(7-3-1)10-13-20-22-21(24-27-20)16-11-12-19-18(14-16)23-25-26(19)17-8-4-5-9-17/h1-3,6-7,10-14,17H,4-5,8-9H2/b13-10+
InChIKeyZORXSPJBYQZYPY-JLHYYAGUSA-N
MW357.42 g/mol
LogP4.77
Rot. Bonds4

About 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole

3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole (PubChem CID 53009475) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole
PubChem CID53009475
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1)\c1ccccc1
InChIInChI=1S/C21H19N5O/c1-2-6-15(7-3-1)10-13-20-22-21(24-27-20)16-11-12-19-18(14-16)23-25-26(19)17-8-4-5-9-17/h1-3,6-7,10-14,17H,4-5,8-9H2/b13-10+
InChIKeyZORXSPJBYQZYPY-JLHYYAGUSA-N
XLogP4.77
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole (CID 53009475) is 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole is C(=C/c1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1)\c1ccccc1.
What is the InChIKey of 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole?
The InChIKey is ZORXSPJBYQZYPY-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-6-15(7-3-1)10-13-20-22-21(24-27-20)16-11-12-19-18(14-16)23-25-26(19)17-8-4-5-9-17/h1-3,6-7,10-14,17H,4-5,8-9H2/b13-10+.
What are the key properties of 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole?
3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole has a molecular weight of 357.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53009475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).