3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

C11H9N5O — CID 16736239

IUPAC3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C11H9N5O/c1-2-4-9(5-3-1)11-14-10(17-15-11)6-16-8-12-7-13-16/h1-5,7-8H,6H2
InChIKeyYDBKUIUKEQDTPN-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.38
Rot. Bonds3

About 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 16736239) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID16736239
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C11H9N5O/c1-2-4-9(5-3-1)11-14-10(17-15-11)6-16-8-12-7-13-16/h1-5,7-8H,6H2
InChIKeyYDBKUIUKEQDTPN-UHFFFAOYSA-N
XLogP1.38
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 16736239) is 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is c1ccc(-c2noc(Cn3cncn3)n2)cc1.
What is the InChIKey of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YDBKUIUKEQDTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c1-2-4-9(5-3-1)11-14-10(17-15-11)6-16-8-12-7-13-16/h1-5,7-8H,6H2.
What are the key properties of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 227.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16736239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).