3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine

C8H12N6 — CID 535108

IUPAC3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine
SMILESC=CCNc1nnc(NCC=C)nn1
InChIInChI=1S/C8H12N6/c1-3-5-9-7-11-13-8(14-12-7)10-6-4-2/h3-4H,1-2,5-6H2,(H,9,11,12)(H,10,13,14)
InChIKeyYCGNKCFJRWTAGK-UHFFFAOYSA-N
MW192.23 g/mol
LogP0.46
Rot. Bonds6

About 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 535108) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine
PubChem CID535108
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine
SMILESC=CCNc1nnc(NCC=C)nn1
InChIInChI=1S/C8H12N6/c1-3-5-9-7-11-13-8(14-12-7)10-6-4-2/h3-4H,1-2,5-6H2,(H,9,11,12)(H,10,13,14)
InChIKeyYCGNKCFJRWTAGK-UHFFFAOYSA-N
XLogP0.46
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine (CID 535108) is 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine is C=CCNc1nnc(NCC=C)nn1.
What is the InChIKey of 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is YCGNKCFJRWTAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1-3-5-9-7-11-13-8(14-12-7)10-6-4-2/h3-4H,1-2,5-6H2,(H,9,11,12)(H,10,13,14).
What are the key properties of 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 192.23 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).