1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

C17H16Cl2N4O — CID 536698

IUPAC1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)NN1C
InChIInChI=1S/C17H16Cl2N4O/c1-11(24)16-21-23(15-9-7-14(19)8-10-15)17(20-22(16)2)12-3-5-13(18)6-4-12/h3-10,17,20H,1-2H3
InChIKeyBFIZLGJLKBXUOM-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.85
Rot. Bonds3

About 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (PubChem CID 536698) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
PubChem CID536698
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)NN1C
InChIInChI=1S/C17H16Cl2N4O/c1-11(24)16-21-23(15-9-7-14(19)8-10-15)17(20-22(16)2)12-3-5-13(18)6-4-12/h3-10,17,20H,1-2H3
InChIKeyBFIZLGJLKBXUOM-UHFFFAOYSA-N
XLogP3.85
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The IUPAC name of 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (CID 536698) is 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.
What is the SMILES notation for 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The canonical SMILES for 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)NN1C.
What is the InChIKey of 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The InChIKey is BFIZLGJLKBXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-11(24)16-21-23(15-9-7-14(19)8-10-15)17(20-22(16)2)12-3-5-13(18)6-4-12/h3-10,17,20H,1-2H3.
What are the key properties of 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone has a molecular weight of 363.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-bis(4-chlorophenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is sourced from PubChem (CID 536698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).