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

C12H11N5O — CID 16736462

IUPAC3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C12H11N5O/c1-9-2-4-10(5-3-9)12-15-11(18-16-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3
InChIKeyIBGZVOQEEXMMCP-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.68
Rot. Bonds3

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

3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 16736462) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID16736462
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C12H11N5O/c1-9-2-4-10(5-3-9)12-15-11(18-16-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3
InChIKeyIBGZVOQEEXMMCP-UHFFFAOYSA-N
XLogP1.68
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 16736462) is 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(Cn3cncn3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is IBGZVOQEEXMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-9-2-4-10(5-3-9)12-15-11(18-16-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 241.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16736462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).