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

C12H11N5O — CID 16736660

IUPAC5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(Cn3cncn3)no2)c1
InChIInChI=1S/C12H11N5O/c1-9-3-2-4-10(5-9)12-15-11(16-18-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3
InChIKeyYZZSVXNREAKXIR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.68
Rot. Bonds3

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

5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 16736660) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID16736660
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(Cn3cncn3)no2)c1
InChIInChI=1S/C12H11N5O/c1-9-3-2-4-10(5-9)12-15-11(16-18-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3
InChIKeyYZZSVXNREAKXIR-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 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 16736660) is 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(Cn3cncn3)no2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YZZSVXNREAKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-9-3-2-4-10(5-9)12-15-11(16-18-12)6-17-8-13-7-14-17/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
5-(3-methylphenyl)-3-(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 5-(3-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16736660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).