2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone

C22H17ClFN5O2 — CID 3504038

IUPAC2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H17ClFN5O2/c23-17-5-9-19(10-6-17)31-14-20(30)29-22(26-12-15-3-7-18(24)8-4-15)27-21(28-29)16-2-1-11-25-13-16/h1-11,13H,12,14H2,(H,26,27,28)
InChIKeyBHXQNNCWZSHBRJ-UHFFFAOYSA-N
MW437.86 g/mol
LogP4.46
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone

2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (PubChem CID 3504038) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
PubChem CID3504038
Molecular FormulaC22H17ClFN5O2
Molecular Weight437.86 g/mol
Exact Mass437.11
IUPAC Name2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H17ClFN5O2/c23-17-5-9-19(10-6-17)31-14-20(30)29-22(26-12-15-3-7-18(24)8-4-15)27-21(28-29)16-2-1-11-25-13-16/h1-11,13H,12,14H2,(H,26,27,28)
InChIKeyBHXQNNCWZSHBRJ-UHFFFAOYSA-N
XLogP4.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (CID 3504038) is 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is BHXQNNCWZSHBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c23-17-5-9-19(10-6-17)31-14-20(30)29-22(26-12-15-3-7-18(24)8-4-15)27-21(28-29)16-2-1-11-25-13-16/h1-11,13H,12,14H2,(H,26,27,28).
What are the key properties of 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 437.86 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 3504038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).