6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

C13H12FN7 — CID 134146582

IUPAC6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESFc1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1
InChIInChI=1S/C13H12FN7/c14-10-5-3-9(4-6-10)11-15-16-12-17-18-13(21(12)19-11)20-7-1-2-8-20/h3-6H,1-2,7-8H2
InChIKeyPVYHTIBLWONBSU-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.32
Rot. Bonds2

About 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (PubChem CID 134146582) has the molecular formula C13H12FN7 and a molecular weight of 285.29 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
PubChem CID134146582
Molecular FormulaC13H12FN7
Molecular Weight285.29 g/mol
Exact Mass285.11
IUPAC Name6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESFc1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1
InChIInChI=1S/C13H12FN7/c14-10-5-3-9(4-6-10)11-15-16-12-17-18-13(21(12)19-11)20-7-1-2-8-20/h3-6H,1-2,7-8H2
InChIKeyPVYHTIBLWONBSU-UHFFFAOYSA-N
XLogP1.32
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The IUPAC name of 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (CID 134146582) is 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The canonical SMILES for 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is Fc1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The InChIKey is PVYHTIBLWONBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN7/c14-10-5-3-9(4-6-10)11-15-16-12-17-18-13(21(12)19-11)20-7-1-2-8-20/h3-6H,1-2,7-8H2.
What are the key properties of 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine has a molecular weight of 285.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is sourced from PubChem (CID 134146582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).