5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine

C13H13N5 — CID 121249932

IUPAC5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine
SMILESNc1ccc2nnc(N)n2c1Cc1ccccc1
InChIInChI=1S/C13H13N5/c14-10-6-7-12-16-17-13(15)18(12)11(10)8-9-4-2-1-3-5-9/h1-7H,8,14H2,(H2,15,17)
InChIKeyZOTFWBOPZPBZOM-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.48
Rot. Bonds2

About 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine

5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine (PubChem CID 121249932) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine.

Molecular Properties

Compound Name5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine
PubChem CID121249932
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine
SMILESNc1ccc2nnc(N)n2c1Cc1ccccc1
InChIInChI=1S/C13H13N5/c14-10-6-7-12-16-17-13(15)18(12)11(10)8-9-4-2-1-3-5-9/h1-7H,8,14H2,(H2,15,17)
InChIKeyZOTFWBOPZPBZOM-UHFFFAOYSA-N
XLogP1.48
TPSA82.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine?
The IUPAC name of 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine (CID 121249932) is 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine.
What is the SMILES notation for 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine?
The canonical SMILES for 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine is Nc1ccc2nnc(N)n2c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine?
The InChIKey is ZOTFWBOPZPBZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-10-6-7-12-16-17-13(15)18(12)11(10)8-9-4-2-1-3-5-9/h1-7H,8,14H2,(H2,15,17).
What are the key properties of 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine?
5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine is sourced from PubChem (CID 121249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).