5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

C21H19N5O — CID 158385199

IUPAC5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3nc(C4CC4)n(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-14-7-9-16(10-8-14)18-23-21(27-25-18)19-22-20(17-11-12-17)26(24-19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyHJZYJMWRHYOQIL-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.23
Rot. Bonds5

About 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 158385199) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID158385199
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3nc(C4CC4)n(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-14-7-9-16(10-8-14)18-23-21(27-25-18)19-22-20(17-11-12-17)26(24-19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyHJZYJMWRHYOQIL-UHFFFAOYSA-N
XLogP4.23
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 72868794
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
(3R)-1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95740886
4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 59504760
(4aR,6S,8aR)-6-[2-benzyl-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 155496051
3-cyclopropyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527923
pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 73213430
3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 67378140
3-benzyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 94943137
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine
CID 135231741

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 158385199) is 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3nc(C4CC4)n(Cc4ccccc4)n3)n2)cc1.
What is the InChIKey of 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HJZYJMWRHYOQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14-7-9-16(10-8-14)18-23-21(27-25-18)19-22-20(17-11-12-17)26(24-19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 357.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 158385199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).