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

C12H13FN4 — CID 16677921

IUPAC3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C12H13FN4/c13-9-5-3-8(4-6-9)11-15-12(17-16-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,15,16,17)
InChIKeyWDPPEBUDKVVXTC-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.04
Rot. Bonds2

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

3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 16677921) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID16677921
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C12H13FN4/c13-9-5-3-8(4-6-9)11-15-12(17-16-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,15,16,17)
InChIKeyWDPPEBUDKVVXTC-UHFFFAOYSA-N
XLogP2.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 16677921) is 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is Fc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is WDPPEBUDKVVXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c13-9-5-3-8(4-6-9)11-15-12(17-16-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,15,16,17).
What are the key properties of 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 232.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 16677921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).