4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one

C16H21N5O — CID 129215976

IUPAC4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one
SMILESC=C1NN=C(C)C(=O)N1/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H21N5O/c1-5-20(6-2)15-9-7-14(8-10-15)11-17-21-13(4)19-18-12(3)16(21)22/h7-11,19H,4-6H2,1-3H3/b17-11+
InChIKeyAJHJRBANSWAXTM-GZTJUZNOSA-N
MW299.38 g/mol
LogP2.15
Rot. Bonds5

About 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one

4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one (PubChem CID 129215976) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one
PubChem CID129215976
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one
SMILESC=C1NN=C(C)C(=O)N1/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H21N5O/c1-5-20(6-2)15-9-7-14(8-10-15)11-17-21-13(4)19-18-12(3)16(21)22/h7-11,19H,4-6H2,1-3H3/b17-11+
InChIKeyAJHJRBANSWAXTM-GZTJUZNOSA-N
XLogP2.15
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one (CID 129215976) is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one is C=C1NN=C(C)C(=O)N1/N=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one?
The InChIKey is AJHJRBANSWAXTM-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21N5O/c1-5-20(6-2)15-9-7-14(8-10-15)11-17-21-13(4)19-18-12(3)16(21)22/h7-11,19H,4-6H2,1-3H3/b17-11+.
What are the key properties of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one?
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one has a molecular weight of 299.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-methylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 129215976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).