1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole

C13H13F3N4 — CID 146438043

IUPAC1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(-n2ccnn2)ccc1N1CCCC1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)11-9-10(20-8-5-17-18-20)3-4-12(11)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2
InChIKeyJLPXZBHNCRASKB-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.89
Rot. Bonds2

About 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole

1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole (PubChem CID 146438043) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole
PubChem CID146438043
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(-n2ccnn2)ccc1N1CCCC1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)11-9-10(20-8-5-17-18-20)3-4-12(11)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2
InChIKeyJLPXZBHNCRASKB-UHFFFAOYSA-N
XLogP2.89
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole (CID 146438043) is 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1cc(-n2ccnn2)ccc1N1CCCC1.
What is the InChIKey of 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole?
The InChIKey is JLPXZBHNCRASKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-13(15,16)11-9-10(20-8-5-17-18-20)3-4-12(11)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole?
1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole has a molecular weight of 282.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 146438043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).