(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone

C22H16F2N4O — CID 15991333

IUPAC(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H16F2N4O/c23-18-10-6-15(7-11-18)14-25-22-26-20(16-4-2-1-3-5-16)27-28(22)21(29)17-8-12-19(24)13-9-17/h1-13H,14H2,(H,25,26,27)
InChIKeyJFHIYCOWNRKKHQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.52
Rot. Bonds5

About (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone

(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone (PubChem CID 15991333) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
PubChem CID15991333
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H16F2N4O/c23-18-10-6-15(7-11-18)14-25-22-26-20(16-4-2-1-3-5-16)27-28(22)21(29)17-8-12-19(24)13-9-17/h1-13H,14H2,(H,25,26,27)
InChIKeyJFHIYCOWNRKKHQ-UHFFFAOYSA-N
XLogP4.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone (CID 15991333) is (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone is O=C(c1ccc(F)cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The InChIKey is JFHIYCOWNRKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c23-18-10-6-15(7-11-18)14-25-22-26-20(16-4-2-1-3-5-16)27-28(22)21(29)17-8-12-19(24)13-9-17/h1-13H,14H2,(H,25,26,27).
What are the key properties of (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
(4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone has a molecular weight of 390.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 15991333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).