3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine

C14H12N6 — CID 78175399

IUPAC3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine
SMILESc1ccc(Nc2nnc(Nc3ccccc3)nn2)cc1
InChIInChI=1S/C14H12N6/c1-3-7-11(8-4-1)15-13-17-19-14(20-18-13)16-12-9-5-2-6-10-12/h1-10H,(H,15,17,18)(H,16,19,20)
InChIKeyQVAOHSPGAFTATR-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.75
Rot. Bonds4

About 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 78175399) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine
PubChem CID78175399
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine
SMILESc1ccc(Nc2nnc(Nc3ccccc3)nn2)cc1
InChIInChI=1S/C14H12N6/c1-3-7-11(8-4-1)15-13-17-19-14(20-18-13)16-12-9-5-2-6-10-12/h1-10H,(H,15,17,18)(H,16,19,20)
InChIKeyQVAOHSPGAFTATR-UHFFFAOYSA-N
XLogP2.75
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-diphenyl-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine (CID 78175399) is 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine is c1ccc(Nc2nnc(Nc3ccccc3)nn2)cc1.
What is the InChIKey of 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is QVAOHSPGAFTATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6/c1-3-7-11(8-4-1)15-13-17-19-14(20-18-13)16-12-9-5-2-6-10-12/h1-10H,(H,15,17,18)(H,16,19,20).
What are the key properties of 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 264.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-diphenyl-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 78175399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).