3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine

C16H16N18 — CID 122384612

IUPAC3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine
SMILESCc1cc(C)n(-c2nnc(Nc3nnc(Nc4nnc(-n5nc(C)cc5C)nn4)nn3)nn2)n1
InChIInChI=1S/C16H16N18/c1-7-5-9(3)33(31-7)15-27-23-13(24-28-15)17-11-19-21-12(22-20-11)18-14-25-29-16(30-26-14)34-10(4)6-8(2)32-34/h5-6H,1-4H3,(H,17,19,20,23,24)(H,18,21,22,25,26)
InChIKeyWFRXVBRBOMPTQN-UHFFFAOYSA-N
MW460.43 g/mol
LogP-0.48
Rot. Bonds6

About 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 122384612) has the molecular formula C16H16N18 and a molecular weight of 460.43 g/mol. Its IUPAC name is 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine
PubChem CID122384612
Molecular FormulaC16H16N18
Molecular Weight460.43 g/mol
Exact Mass460.18
IUPAC Name3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine
SMILESCc1cc(C)n(-c2nnc(Nc3nnc(Nc4nnc(-n5nc(C)cc5C)nn4)nn3)nn2)n1
InChIInChI=1S/C16H16N18/c1-7-5-9(3)33(31-7)15-27-23-13(24-28-15)17-11-19-21-12(22-20-11)18-14-25-29-16(30-26-14)34-10(4)6-8(2)32-34/h5-6H,1-4H3,(H,17,19,20,23,24)(H,18,21,22,25,26)
InChIKeyWFRXVBRBOMPTQN-UHFFFAOYSA-N
XLogP-0.48
TPSA214.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine (CID 122384612) is 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine is Cc1cc(C)n(-c2nnc(Nc3nnc(Nc4nnc(-n5nc(C)cc5C)nn4)nn3)nn2)n1.
What is the InChIKey of 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is WFRXVBRBOMPTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N18/c1-7-5-9(3)33(31-7)15-27-23-13(24-28-15)17-11-19-21-12(22-20-11)18-14-25-29-16(30-26-14)34-10(4)6-8(2)32-34/h5-6H,1-4H3,(H,17,19,20,23,24)(H,18,21,22,25,26).
What are the key properties of 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 460.43 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 122384612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).