5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H19N7O — CID 120957172

IUPAC5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2cc(-c3nc(C4CNCCN4C)no3)nn2)cc1
InChIInChI=1S/C16H19N7O/c1-11-3-5-12(6-4-11)23-10-13(19-21-23)16-18-15(20-24-16)14-9-17-7-8-22(14)2/h3-6,10,14,17H,7-9H2,1-2H3
InChIKeyKLKMQDUQWCWJAA-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.20
Rot. Bonds3

About 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120957172) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120957172
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2cc(-c3nc(C4CNCCN4C)no3)nn2)cc1
InChIInChI=1S/C16H19N7O/c1-11-3-5-12(6-4-11)23-10-13(19-21-23)16-18-15(20-24-16)14-9-17-7-8-22(14)2/h3-6,10,14,17H,7-9H2,1-2H3
InChIKeyKLKMQDUQWCWJAA-UHFFFAOYSA-N
XLogP1.20
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960090
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-(3-methyl-1-phenylpyrazol-4-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958592
5-(2-iodo-5-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958607
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957486
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960454
5-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958731
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959189
3-(1-methylpiperazin-2-yl)-5-(2-phenyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 120960263

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120957172) is 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is Cc1ccc(-n2cc(-c3nc(C4CNCCN4C)no3)nn2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is KLKMQDUQWCWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-11-3-5-12(6-4-11)23-10-13(19-21-23)16-18-15(20-24-16)14-9-17-7-8-22(14)2/h3-6,10,14,17H,7-9H2,1-2H3.
What are the key properties of 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 325.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)triazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120957172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).