2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one

C21H17F4N5O3 — CID 18713649

IUPAC2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-n3ccn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O
InChIInChI=1S/C21H17F4N5O3/c1-27-19(31)30(13-26-27)16-4-2-14(3-5-16)28-10-11-29(20(28)32)15-6-8-17(9-7-15)33-12-21(24,25)18(22)23/h2-11,13,18H,12H2,1H3
InChIKeyMNQSWUXPFYWLFB-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.79
Rot. Bonds7

About 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one

2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 18713649) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID18713649
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-n3ccn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O
InChIInChI=1S/C21H17F4N5O3/c1-27-19(31)30(13-26-27)16-4-2-14(3-5-16)28-10-11-29(20(28)32)15-6-8-17(9-7-15)33-12-21(24,25)18(22)23/h2-11,13,18H,12H2,1H3
InChIKeyMNQSWUXPFYWLFB-UHFFFAOYSA-N
XLogP2.79
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one (CID 18713649) is 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(-n3ccn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O.
What is the InChIKey of 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is MNQSWUXPFYWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c1-27-19(31)30(13-26-27)16-4-2-14(3-5-16)28-10-11-29(20(28)32)15-6-8-17(9-7-15)33-12-21(24,25)18(22)23/h2-11,13,18H,12H2,1H3.
What are the key properties of 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one?
2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 463.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18713649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).