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

C13H12ClN7 — CID 134143127

IUPAC3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESClc1ccccc1-c1nnc2nnc(N3CCCC3)nn12
InChIInChI=1S/C13H12ClN7/c14-10-6-2-1-5-9(10)11-15-16-12-17-18-13(19-21(11)12)20-7-3-4-8-20/h1-2,5-6H,3-4,7-8H2
InChIKeyDNPCZOSPJSZSGV-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.83
Rot. Bonds2

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

3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (PubChem CID 134143127) has the molecular formula C13H12ClN7 and a molecular weight of 301.74 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
PubChem CID134143127
Molecular FormulaC13H12ClN7
Molecular Weight301.74 g/mol
Exact Mass301.08
IUPAC Name3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESClc1ccccc1-c1nnc2nnc(N3CCCC3)nn12
InChIInChI=1S/C13H12ClN7/c14-10-6-2-1-5-9(10)11-15-16-12-17-18-13(19-21(11)12)20-7-3-4-8-20/h1-2,5-6H,3-4,7-8H2
InChIKeyDNPCZOSPJSZSGV-UHFFFAOYSA-N
XLogP1.83
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The IUPAC name of 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (CID 134143127) is 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The canonical SMILES for 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is Clc1ccccc1-c1nnc2nnc(N3CCCC3)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The InChIKey is DNPCZOSPJSZSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7/c14-10-6-2-1-5-9(10)11-15-16-12-17-18-13(19-21(11)12)20-7-3-4-8-20/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine has a molecular weight of 301.74 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is sourced from PubChem (CID 134143127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).