3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride

C26H26ClN5O — CID 171150997

About 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride

3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 171150997) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 171150997
• Molecular Formula: C26H26ClN5O
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.18
• IUPAC Name: 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: CC(C)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C=Cc2ccccc2)cc1.Cl
• InChI: InChI=1S/C26H25N5O.ClH/c1-19(2)22-13-10-21(11-14-22)17-28-26-29-25(23-9-6-16-27-18-23)30-31(26)24(32)15-12-20-7-4-3-5-8-20;/h3-16,18-19H,17H2,1-2H3,(H,28,29,30);1H
• InChIKey: BXODUBRBOKWQGF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride (CID 171150997) is 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride is CC(C)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C=Cc2ccccc2)cc1.Cl.

What is the InChIKey of 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is BXODUBRBOKWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.ClH/c1-19(2)22-13-10-21(11-14-22)17-28-26-29-25(23-9-6-16-27-18-23)30-31(26)24(32)15-12-20-7-4-3-5-8-20;/h3-16,18-19H,17H2,1-2H3,(H,28,29,30);1H.

What are the key properties of 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride?

3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 459.98 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 171150997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).