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

C13H13F3N4 — CID 82568314

IUPAC3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(C3CCCN3)n[nH]2)c(F)c1F
InChIInChI=1S/C13H13F3N4/c14-8-4-3-7(11(15)12(8)16)6-10-18-13(20-19-10)9-2-1-5-17-9/h3-4,9,17H,1-2,5-6H2,(H,18,19,20)
InChIKeyYTCMDGHTPYBWKY-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.24
Rot. Bonds3

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

3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole (PubChem CID 82568314) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole
PubChem CID82568314
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(C3CCCN3)n[nH]2)c(F)c1F
InChIInChI=1S/C13H13F3N4/c14-8-4-3-7(11(15)12(8)16)6-10-18-13(20-19-10)9-2-1-5-17-9/h3-4,9,17H,1-2,5-6H2,(H,18,19,20)
InChIKeyYTCMDGHTPYBWKY-UHFFFAOYSA-N
XLogP2.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 16677923
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82568309
2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 119032101
N,N-dimethyl-2-(3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 82568286
(2S)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131946073
2,2,2-trifluoro-N-[[3-[(2R)-piperidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 125450495
5-[(2-fluorophenyl)methyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916537
2-[3-(2,3,4-trifluorophenyl)imidazol-4-yl]piperidine
CID 114702951
3-fluoro-2-methyl-6-[(2R)-piperidin-2-yl]pyridine
CID 130972186
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
2-(2-bromo-3,4-difluorophenyl)piperidine
CID 84714328

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole (CID 82568314) is 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole is Fc1ccc(Cc2nc(C3CCCN3)n[nH]2)c(F)c1F.
What is the InChIKey of 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is YTCMDGHTPYBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-8-4-3-7(11(15)12(8)16)6-10-18-13(20-19-10)9-2-1-5-17-9/h3-4,9,17H,1-2,5-6H2,(H,18,19,20).
What are the key properties of 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole?
3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 282.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-2-yl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 82568314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).