ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate

C21H23ClN4O3 — CID 535581

IUPACethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C(C)=O)N1C
InChIInChI=1S/C21H23ClN4O3/c1-5-29-21(28)19-23-25(18-12-10-17(22)11-13-18)20(26(15(3)27)24(19)4)16-8-6-14(2)7-9-16/h6-13,20H,5H2,1-4H3
InChIKeyADAGQZFKWSSCLU-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate

ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate (PubChem CID 535581) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate
PubChem CID535581
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C(C)=O)N1C
InChIInChI=1S/C21H23ClN4O3/c1-5-29-21(28)19-23-25(18-12-10-17(22)11-13-18)20(26(15(3)27)24(19)4)16-8-6-14(2)7-9-16/h6-13,20H,5H2,1-4H3
InChIKeyADAGQZFKWSSCLU-UHFFFAOYSA-N
XLogP3.74
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate?
The IUPAC name of ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate (CID 535581) is ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate?
The canonical SMILES for ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C(C)=O)N1C.
What is the InChIKey of ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate?
The InChIKey is ADAGQZFKWSSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-5-29-21(28)19-23-25(18-12-10-17(22)11-13-18)20(26(15(3)27)24(19)4)16-8-6-14(2)7-9-16/h6-13,20H,5H2,1-4H3.
What are the key properties of ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate?
ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(4-chlorophenyl)-1-methyl-3-(4-methylphenyl)-3H-1,2,4,5-tetrazine-6-carboxylate is sourced from PubChem (CID 535581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).