3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine

C4H4N14 — CID 13007484

IUPAC3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine
SMILESn1nc(Nc2nnc(Nc3nn[nH]n3)nn2)n[nH]1
InChIInChI=1S/C4H4N14/c5(3-11-15-16-12-3)1-7-9-2(10-8-1)6-4-13-17-18-14-4/h(H2,5,7,8,11,12,15,16)(H2,6,9,10,13,14,17,18)
InChIKeyUDJIUFKEBRBYGX-UHFFFAOYSA-N
MW248.17 g/mol
LogP-2.22
Rot. Bonds4

About 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 13007484) has the molecular formula C4H4N14 and a molecular weight of 248.17 g/mol. Its IUPAC name is 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine
PubChem CID13007484
Molecular FormulaC4H4N14
Molecular Weight248.17 g/mol
Exact Mass248.07
IUPAC Name3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine
SMILESn1nc(Nc2nnc(Nc3nn[nH]n3)nn2)n[nH]1
InChIInChI=1S/C4H4N14/c5(3-11-15-16-12-3)1-7-9-2(10-8-1)6-4-13-17-18-14-4/h(H2,5,7,8,11,12,15,16)(H2,6,9,10,13,14,17,18)
InChIKeyUDJIUFKEBRBYGX-UHFFFAOYSA-N
XLogP-2.22
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.17
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine (CID 13007484) is 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine is n1nc(Nc2nnc(Nc3nn[nH]n3)nn2)n[nH]1.
What is the InChIKey of 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is UDJIUFKEBRBYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N14/c5(3-11-15-16-12-3)1-7-9-2(10-8-1)6-4-13-17-18-14-4/h(H2,5,7,8,11,12,15,16)(H2,6,9,10,13,14,17,18).
What are the key properties of 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 248.17 g/mol, XLogP of -2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 13007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).