5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole

C13H15FN4 — CID 16677923

IUPAC5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(C3CCCN3)n[nH]2)cc1
InChIInChI=1S/C13H15FN4/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11/h3-6,11,15H,1-2,7-8H2,(H,16,17,18)
InChIKeyLGXHRKRYQMHVQJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.96
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole

5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 16677923) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID16677923
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(C3CCCN3)n[nH]2)cc1
InChIInChI=1S/C13H15FN4/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11/h3-6,11,15H,1-2,7-8H2,(H,16,17,18)
InChIKeyLGXHRKRYQMHVQJ-UHFFFAOYSA-N
XLogP1.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole
CID 82568314
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82568309
N,N-dimethyl-2-(3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 82568286
5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
CID 61338319
2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 119032101
4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568363
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 124967932
6-[[(4-fluorophenyl)methyl-methylamino]methyl]-N-methyl-2-pyrrolidin-2-ylpyrimidin-4-amine;hydrochloride
CID 171687266
(2S)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131946073
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
5-fluoro-2-[(2S)-pyrrolidin-2-yl]pyridine
CID 55277524
4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568364

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 16677923) is 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole is Fc1ccc(Cc2nc(C3CCCN3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is LGXHRKRYQMHVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11/h3-6,11,15H,1-2,7-8H2,(H,16,17,18).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 246.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 16677923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).