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

C15H19N5OS — CID 6858457

IUPAC4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIInChI=1S/C15H19N5OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-16-20-14(21)11(3)17-18-15(20)22/h6-10H,4-5H2,1-3H3,(H,18,22)/b16-10+
InChIKeyJKNCBDOZPMOPLE-MHWRWJLKSA-N
MW317.42 g/mol
LogP2.34
Rot. Bonds5

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

4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6858457) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6858457
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIInChI=1S/C15H19N5OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-16-20-14(21)11(3)17-18-15(20)22/h6-10H,4-5H2,1-3H3,(H,18,22)/b16-10+
InChIKeyJKNCBDOZPMOPLE-MHWRWJLKSA-N
XLogP2.34
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6858457) is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is JKNCBDOZPMOPLE-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-16-20-14(21)11(3)17-18-15(20)22/h6-10H,4-5H2,1-3H3,(H,18,22)/b16-10+.
What are the key properties of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 317.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6858457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).