3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine

C3H5N7 — CID 3661784

IUPAC3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine
SMILESNc1nc2n(n1)C(N)N=N2
InChIInChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h2H,5H2,(H2,4,9)
InChIKeyIVKALSRVPPOGQU-UHFFFAOYSA-N
MW139.12 g/mol
LogP-0.63
Rot. Bonds

About 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine

3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine (PubChem CID 3661784) has the molecular formula C3H5N7 and a molecular weight of 139.12 g/mol. Its IUPAC name is 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine.

Molecular Properties

Compound Name3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine
PubChem CID3661784
Molecular FormulaC3H5N7
Molecular Weight139.12 g/mol
Exact Mass139.06
IUPAC Name3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine
SMILESNc1nc2n(n1)C(N)N=N2
InChIInChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h2H,5H2,(H2,4,9)
InChIKeyIVKALSRVPPOGQU-UHFFFAOYSA-N
XLogP-0.63
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.12
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine?
The IUPAC name of 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine (CID 3661784) is 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine.
What is the SMILES notation for 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine?
The canonical SMILES for 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine is Nc1nc2n(n1)C(N)N=N2.
What is the InChIKey of 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine?
The InChIKey is IVKALSRVPPOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h2H,5H2,(H2,4,9).
What are the key properties of 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine?
3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine has a molecular weight of 139.12 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6-diamine is sourced from PubChem (CID 3661784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).