3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

C21H23ClN6O — CID 144580711

About 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (PubChem CID 144580711) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
• PubChem CID: 144580711
• Molecular Formula: C21H23ClN6O
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.16
• IUPAC Name: 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
• SMILES: Cc1nc(-c2nc(C3C=CC(C(C)(C)C)=CC3)no2)nn1Cc1ccnc(Cl)c1
• InChI: InChI=1S/C21H23ClN6O/c1-13-24-19(26-28(13)12-14-9-10-23-17(22)11-14)20-25-18(27-29-20)15-5-7-16(8-6-15)21(2,3)4/h5,7-11,15H,6,12H2,1-4H3
• InChIKey: OZRUIGUZBRLIFI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (CID 144580711) is 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is Cc1nc(-c2nc(C3C=CC(C(C)(C)C)=CC3)no2)nn1Cc1ccnc(Cl)c1.

What is the InChIKey of 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The InChIKey is OZRUIGUZBRLIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-24-19(26-28(13)12-14-9-10-23-17(22)11-14)20-25-18(27-29-20)15-5-7-16(8-6-15)21(2,3)4/h5,7-11,15H,6,12H2,1-4H3.

What are the key properties of 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 410.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 144580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).