3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one

C12H11ClN6O — CID 586591

IUPAC3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)NN2C
InChIInChI=1S/C12H11ClN6O/c1-7-11(20)19-12(15-14-7)18(2)16-10(17-19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H,16,17)
InChIKeyOMMNUWCNNVNODK-UHFFFAOYSA-N
MW290.71 g/mol
LogP0.76
Rot. Bonds1

About 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one

3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (PubChem CID 586591) has the molecular formula C12H11ClN6O and a molecular weight of 290.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
PubChem CID586591
Molecular FormulaC12H11ClN6O
Molecular Weight290.71 g/mol
Exact Mass290.07
IUPAC Name3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)NN2C
InChIInChI=1S/C12H11ClN6O/c1-7-11(20)19-12(15-14-7)18(2)16-10(17-19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H,16,17)
InChIKeyOMMNUWCNNVNODK-UHFFFAOYSA-N
XLogP0.76
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (CID 586591) is 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is Cc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)NN2C.
What is the InChIKey of 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The InChIKey is OMMNUWCNNVNODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O/c1-7-11(20)19-12(15-14-7)18(2)16-10(17-19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one has a molecular weight of 290.71 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,7-dimethyl-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is sourced from PubChem (CID 586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).