(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

C24H23ClN4O2 — CID 3968343

About (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (PubChem CID 3968343) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
• PubChem CID: 3968343
• Molecular Formula: C24H23ClN4O2
• Molecular Weight: 434.93 g/mol
• Exact Mass: 434.15
• IUPAC Name: (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
• SMILES: CC(C)(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H23ClN4O2/c1-24(2,3)18-10-8-17(9-11-18)22(30)29-23(26-15-16-6-12-19(25)13-7-16)27-21(28-29)20-5-4-14-31-20/h4-14H,15H2,1-3H3,(H,26,27,28)
• InChIKey: JWIKPHJAXVPVDP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.93
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?

The IUPAC name of (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (CID 3968343) is (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.

What is the SMILES notation for (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?

The canonical SMILES for (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is CC(C)(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Cl)cc2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?

The InChIKey is JWIKPHJAXVPVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-24(2,3)18-10-8-17(9-11-18)22(30)29-23(26-15-16-6-12-19(25)13-7-16)27-21(28-29)20-5-4-14-31-20/h4-14H,15H2,1-3H3,(H,26,27,28).

What are the key properties of (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?

(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 434.93 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3968343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).