2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one

C27H20Cl3FN4O2 — CID 137037065

About 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one

2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one (PubChem CID 137037065) has the molecular formula C27H20Cl3FN4O2 and a molecular weight of 557.84 g/mol. Its IUPAC name is 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one
• PubChem CID: 137037065
• Molecular Formula: C27H20Cl3FN4O2
• Molecular Weight: 557.84 g/mol
• Exact Mass: 556.06
• IUPAC Name: 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one
• SMILES: O=c1[nH]c(-c2ccc(C#Cc3cc(Cl)ccc3Cl)cc2F)nn1-c1cc(CNC(O)C2CC2)ccc1Cl
• InChI: InChI=1S/C27H20Cl3FN4O2/c28-19-7-10-21(29)18(13-19)4-1-15-2-8-20(23(31)11-15)25-33-27(37)35(34-25)24-12-16(3-9-22(24)30)14-32-26(36)17-5-6-17/h2-3,7-13,17,26,32,36H,5-6,14H2,(H,33,34,37)
• InChIKey: OHNJPKUMGRWJSW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 82.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one?

The IUPAC name of 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one (CID 137037065) is 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one?

The canonical SMILES for 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(-c2ccc(C#Cc3cc(Cl)ccc3Cl)cc2F)nn1-c1cc(CNC(O)C2CC2)ccc1Cl.

What is the InChIKey of 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one?

The InChIKey is OHNJPKUMGRWJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3FN4O2/c28-19-7-10-21(29)18(13-19)4-1-15-2-8-20(23(31)11-15)25-33-27(37)35(34-25)24-12-16(3-9-22(24)30)14-32-26(36)17-5-6-17/h2-3,7-13,17,26,32,36H,5-6,14H2,(H,33,34,37).

What are the key properties of 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one?

2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 557.84 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137037065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).