1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole

C17H15F2N3 — CID 112719016

IUPAC1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
SMILESFc1ccc(CCc2cn(Cc3ccccc3)nn2)cc1F
InChIInChI=1S/C17H15F2N3/c18-16-9-7-13(10-17(16)19)6-8-15-12-22(21-20-15)11-14-4-2-1-3-5-14/h1-5,7,9-10,12H,6,8,11H2
InChIKeyKEELKUNDHNIQME-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.39
Rot. Bonds5

About 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole

1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole (PubChem CID 112719016) has the molecular formula C17H15F2N3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
PubChem CID112719016
Molecular FormulaC17H15F2N3
Molecular Weight299.32 g/mol
Exact Mass299.12
IUPAC Name1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
SMILESFc1ccc(CCc2cn(Cc3ccccc3)nn2)cc1F
InChIInChI=1S/C17H15F2N3/c18-16-9-7-13(10-17(16)19)6-8-15-12-22(21-20-15)11-14-4-2-1-3-5-14/h1-5,7,9-10,12H,6,8,11H2
InChIKeyKEELKUNDHNIQME-UHFFFAOYSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 113374613
4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 82930440
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
1-benzyl-4-pentyltriazole
CID 71590860
1-benzyl-4-(2-thiophen-2-ylethyl)triazole
CID 112718862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole (CID 112719016) is 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole is Fc1ccc(CCc2cn(Cc3ccccc3)nn2)cc1F.
What is the InChIKey of 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole?
The InChIKey is KEELKUNDHNIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3/c18-16-9-7-13(10-17(16)19)6-8-15-12-22(21-20-15)11-14-4-2-1-3-5-14/h1-5,7,9-10,12H,6,8,11H2.
What are the key properties of 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole?
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole has a molecular weight of 299.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole is sourced from PubChem (CID 112719016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).