N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

C18H16F2N4O — CID 71995298

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-12(13-6-7-16(19)17(20)8-13)23-18(25)15-5-3-2-4-14(15)9-24-11-21-10-22-24/h2-8,10-12H,9H2,1H3,(H,23,25)
InChIKeyWBFRZEJRZHEKES-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.10
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 71995298) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID71995298
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-12(13-6-7-16(19)17(20)8-13)23-18(25)15-5-3-2-4-14(15)9-24-11-21-10-22-24/h2-8,10-12H,9H2,1H3,(H,23,25)
InChIKeyWBFRZEJRZHEKES-UHFFFAOYSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (CID 71995298) is N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is CC(NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is WBFRZEJRZHEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-12(13-6-7-16(19)17(20)8-13)23-18(25)15-5-3-2-4-14(15)9-24-11-21-10-22-24/h2-8,10-12H,9H2,1H3,(H,23,25).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 342.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 71995298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).