3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C18H18FN5O — CID 50984794

IUPAC3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NCc2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C18H18FN5O/c1-12(17-21-11-22-24-17)23-18(25)14-3-2-4-16(9-14)20-10-13-5-7-15(19)8-6-13/h2-9,11-12,20H,10H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyUPOURENRKBDENV-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.05
Rot. Bonds6

About 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 50984794) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID50984794
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NCc2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C18H18FN5O/c1-12(17-21-11-22-24-17)23-18(25)14-3-2-4-16(9-14)20-10-13-5-7-15(19)8-6-13/h2-9,11-12,20H,10H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyUPOURENRKBDENV-UHFFFAOYSA-N
XLogP3.05
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide 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 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 50984794) is 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is CC(NC(=O)c1cccc(NCc2ccc(F)cc2)c1)c1ncn[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is UPOURENRKBDENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-12(17-21-11-22-24-17)23-18(25)14-3-2-4-16(9-14)20-10-13-5-7-15(19)8-6-13/h2-9,11-12,20H,10H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 339.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 50984794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).