3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

C12H19N7 — CID 134153728

IUPAC3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESCCCCCc1nnc2nnc(N3CCCC3)nn12
InChIInChI=1S/C12H19N7/c1-2-3-4-7-10-13-14-11-15-16-12(17-19(10)11)18-8-5-6-9-18/h2-9H2,1H3
InChIKeyATDANFJPCYVLAX-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.25
Rot. Bonds5

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

3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (PubChem CID 134153728) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
PubChem CID134153728
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESCCCCCc1nnc2nnc(N3CCCC3)nn12
InChIInChI=1S/C12H19N7/c1-2-3-4-7-10-13-14-11-15-16-12(17-19(10)11)18-8-5-6-9-18/h2-9H2,1H3
InChIKeyATDANFJPCYVLAX-UHFFFAOYSA-N
XLogP1.25
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The IUPAC name of 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (CID 134153728) is 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.
What is the SMILES notation for 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The canonical SMILES for 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is CCCCCc1nnc2nnc(N3CCCC3)nn12.
What is the InChIKey of 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The InChIKey is ATDANFJPCYVLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-2-3-4-7-10-13-14-11-15-16-12(17-19(10)11)18-8-5-6-9-18/h2-9H2,1H3.
What are the key properties of 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine has a molecular weight of 261.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is sourced from PubChem (CID 134153728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).