5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C18H14ClN5O — CID 18592001

IUPAC5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(-c2nnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C18H14ClN5O/c1-11-5-3-4-6-15(11)17-20-18(25-22-17)16-12(2)24(23-21-16)14-9-7-13(19)8-10-14/h3-10H,1-2H3
InChIKeyJQBXEDBVCWOXGG-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.25
Rot. Bonds3

About 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 18592001) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID18592001
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(-c2nnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C18H14ClN5O/c1-11-5-3-4-6-15(11)17-20-18(25-22-17)16-12(2)24(23-21-16)14-9-7-13(19)8-10-14/h3-10H,1-2H3
InChIKeyJQBXEDBVCWOXGG-UHFFFAOYSA-N
XLogP4.25
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 18592001) is 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(-c2nnn(-c3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is JQBXEDBVCWOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-11-5-3-4-6-15(11)17-20-18(25-22-17)16-12(2)24(23-21-16)14-9-7-13(19)8-10-14/h3-10H,1-2H3.
What are the key properties of 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 351.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18592001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).