3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

C16H17ClFN5O2 — CID 72900222

About 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (PubChem CID 72900222) has the molecular formula C16H17ClFN5O2 and a molecular weight of 365.80 g/mol. Its IUPAC name is 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
• PubChem CID: 72900222
• Molecular Formula: C16H17ClFN5O2
• Molecular Weight: 365.80 g/mol
• Exact Mass: 365.11
• IUPAC Name: 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
• SMILES: CC(C)c1nc(CN2C(=O)CNC2=O)n(Cc2c(F)cccc2Cl)n1
• InChI: InChI=1S/C16H17ClFN5O2/c1-9(2)15-20-13(8-22-14(24)6-19-16(22)25)23(21-15)7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-8H2,1-2H3,(H,19,25)
• InChIKey: KZZFHAIUKPGIRK-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.80
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (CID 72900222) is 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is CC(C)c1nc(CN2C(=O)CNC2=O)n(Cc2c(F)cccc2Cl)n1.

What is the InChIKey of 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?

The InChIKey is KZZFHAIUKPGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O2/c1-9(2)15-20-13(8-22-14(24)6-19-16(22)25)23(21-15)7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-8H2,1-2H3,(H,19,25).

What are the key properties of 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?

3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 365.80 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 72900222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).