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

C18H17F2N3 — CID 112719017

IUPAC1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
SMILESCC(Cc1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3/c1-13(15-7-8-17(19)18(20)10-15)9-16-12-23(22-21-16)11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3
InChIKeyBSKJXRPMQCEZNN-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.95
Rot. Bonds5

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

1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole (PubChem CID 112719017) has the molecular formula C18H17F2N3 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
PubChem CID112719017
Molecular FormulaC18H17F2N3
Molecular Weight313.35 g/mol
Exact Mass313.14
IUPAC Name1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
SMILESCC(Cc1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3/c1-13(15-7-8-17(19)18(20)10-15)9-16-12-23(22-21-16)11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3
InChIKeyBSKJXRPMQCEZNN-UHFFFAOYSA-N
XLogP3.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
CID 112717972
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole
CID 95227892
1-benzyl-4-[1-(4-fluoro-3-methylphenyl)propan-2-yl]triazole
CID 112718488
1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
CID 112719043
1,4-dibenzyltriazole
CID 56663361
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole (CID 112719017) is 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole is CC(Cc1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole?
The InChIKey is BSKJXRPMQCEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3/c1-13(15-7-8-17(19)18(20)10-15)9-16-12-23(22-21-16)11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3.
What are the key properties of 1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole?
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole has a molecular weight of 313.35 g/mol, XLogP of 3.95, 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)propyl]triazole is sourced from PubChem (CID 112719017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).