4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C18H12N6O — CID 53170084

IUPAC4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1c(-c2noc(-c3ccc(C#N)cc3)n2)nnn1-c1ccccc1
InChIInChI=1S/C18H12N6O/c1-12-16(21-23-24(12)15-5-3-2-4-6-15)17-20-18(25-22-17)14-9-7-13(11-19)8-10-14/h2-10H,1H3
InChIKeyWBTBAWQZALHOSU-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.16
Rot. Bonds3

About 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 53170084) has the molecular formula C18H12N6O and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID53170084
Molecular FormulaC18H12N6O
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1c(-c2noc(-c3ccc(C#N)cc3)n2)nnn1-c1ccccc1
InChIInChI=1S/C18H12N6O/c1-12-16(21-23-24(12)15-5-3-2-4-6-15)17-20-18(25-22-17)14-9-7-13(11-19)8-10-14/h2-10H,1H3
InChIKeyWBTBAWQZALHOSU-UHFFFAOYSA-N
XLogP3.16
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 53170084) is 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1c(-c2noc(-c3ccc(C#N)cc3)n2)nnn1-c1ccccc1.
What is the InChIKey of 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is WBTBAWQZALHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O/c1-12-16(21-23-24(12)15-5-3-2-4-6-15)17-20-18(25-22-17)14-9-7-13(11-19)8-10-14/h2-10H,1H3.
What are the key properties of 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 328.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 53170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).