3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole

C21H19ClN6O — CID 67070932

IUPAC3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(-c2cccc(Cl)c2)no1)c1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C21H19ClN6O/c1-13(11-18-24-19(27-29-18)15-3-2-4-16(22)12-15)20-25-26-21(28(20)17-5-6-17)14-7-9-23-10-8-14/h2-4,7-10,12-13,17H,5-6,11H2,1H3
InChIKeyZNABSHLRJQDSCG-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.72
Rot. Bonds6

About 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole (PubChem CID 67070932) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole
PubChem CID67070932
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(-c2cccc(Cl)c2)no1)c1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C21H19ClN6O/c1-13(11-18-24-19(27-29-18)15-3-2-4-16(22)12-15)20-25-26-21(28(20)17-5-6-17)14-7-9-23-10-8-14/h2-4,7-10,12-13,17H,5-6,11H2,1H3
InChIKeyZNABSHLRJQDSCG-UHFFFAOYSA-N
XLogP4.72
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole (CID 67070932) is 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole is CC(Cc1nc(-c2cccc(Cl)c2)no1)c1nnc(-c2ccncc2)n1C1CC1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole?
The InChIKey is ZNABSHLRJQDSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-13(11-18-24-19(27-29-18)15-3-2-4-16(22)12-15)20-25-26-21(28(20)17-5-6-17)14-7-9-23-10-8-14/h2-4,7-10,12-13,17H,5-6,11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole has a molecular weight of 406.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).