5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one

C24H29N5O — CID 3051992

IUPAC5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one
SMILESCC(C)=CCn1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)nc1=O
InChIInChI=1S/C24H29N5O/c1-17(2)15-16-29-24(30)25-22(18-7-11-20(12-8-18)27(3)4)23(26-29)19-9-13-21(14-10-19)28(5)6/h7-15H,16H2,1-6H3
InChIKeyNGCKAAIIUZLLGJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.07
Rot. Bonds6

About 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one

5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one (PubChem CID 3051992) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one
PubChem CID3051992
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one
SMILESCC(C)=CCn1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)nc1=O
InChIInChI=1S/C24H29N5O/c1-17(2)15-16-29-24(30)25-22(18-7-11-20(12-8-18)27(3)4)23(26-29)19-9-13-21(14-10-19)28(5)6/h7-15H,16H2,1-6H3
InChIKeyNGCKAAIIUZLLGJ-UHFFFAOYSA-N
XLogP4.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one?
The IUPAC name of 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one (CID 3051992) is 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one.
What is the SMILES notation for 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one?
The canonical SMILES for 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one is CC(C)=CCn1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)nc1=O.
What is the InChIKey of 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one?
The InChIKey is NGCKAAIIUZLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17(2)15-16-29-24(30)25-22(18-7-11-20(12-8-18)27(3)4)23(26-29)19-9-13-21(14-10-19)28(5)6/h7-15H,16H2,1-6H3.
What are the key properties of 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one?
5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one has a molecular weight of 403.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[4-(dimethylamino)phenyl]-2-(3-methylbut-2-enyl)-1,2,4-triazin-3-one is sourced from PubChem (CID 3051992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).