1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide

C22H24Cl2N6O2 — CID 11260051

IUPAC1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCCC1=NN(C(=O)Nc2cccc(Cl)c2)C(CCC)=NN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24Cl2N6O2/c1-3-7-19-27-30(22(32)26-18-12-6-10-16(24)14-18)20(8-4-2)28-29(19)21(31)25-17-11-5-9-15(23)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyUIUHJHKRVHKGNF-UHFFFAOYSA-N
MW475.38 g/mol
LogP6.60
Rot. Bonds6

About 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide

1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide (PubChem CID 11260051) has the molecular formula C22H24Cl2N6O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
PubChem CID11260051
Molecular FormulaC22H24Cl2N6O2
Molecular Weight475.38 g/mol
Exact Mass474.13
IUPAC Name1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCCC1=NN(C(=O)Nc2cccc(Cl)c2)C(CCC)=NN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24Cl2N6O2/c1-3-7-19-27-30(22(32)26-18-12-6-10-16(24)14-18)20(8-4-2)28-29(19)21(31)25-17-11-5-9-15(23)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyUIUHJHKRVHKGNF-UHFFFAOYSA-N
XLogP6.60
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide (CID 11260051) is 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide is CCCC1=NN(C(=O)Nc2cccc(Cl)c2)C(CCC)=NN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The InChIKey is UIUHJHKRVHKGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O2/c1-3-7-19-27-30(22(32)26-18-12-6-10-16(24)14-18)20(8-4-2)28-29(19)21(31)25-17-11-5-9-15(23)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide has a molecular weight of 475.38 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide is sourced from PubChem (CID 11260051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).