7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C22H17BrF3N5O3 — CID 172537684

About 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172537684) has the molecular formula C22H17BrF3N5O3 and a molecular weight of 536.31 g/mol. Its IUPAC name is 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• PubChem CID: 172537684
• Molecular Formula: C22H17BrF3N5O3
• Molecular Weight: 536.31 g/mol
• Exact Mass: 535.05
• IUPAC Name: 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• SMILES: C=CCc1c(Br)cc2c(c1O)c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C22H17BrF3N5O3/c1-3-4-12-13(23)7-16-18(20(12)32)21(33)31(9-17-27-10-29(2)28-17)22(34)30(16)8-11-5-14(24)19(26)15(25)6-11/h3,5-7,10,32H,1,4,8-9H2,2H3
• InChIKey: GQZYCBCYIHJPGM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 94.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.31
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The IUPAC name of 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172537684) is 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is C=CCc1c(Br)cc2c(c1O)c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The InChIKey is GQZYCBCYIHJPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O3/c1-3-4-12-13(23)7-16-18(20(12)32)21(33)31(9-17-27-10-29(2)28-17)22(34)30(16)8-11-5-14(24)19(26)15(25)6-11/h3,5-7,10,32H,1,4,8-9H2,2H3.

What are the key properties of 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 536.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-5-hydroxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-prop-2-enyl-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).