6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one

C18H24N4OS — CID 6882098

IUPAC6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N4OS/c1-12(2)14-9-7-13(8-10-14)11-19-22-16(23)15(18(3,4)5)20-21-17(22)24-6/h7-12H,1-6H3/b19-11+
InChIKeyDSERJQAOJGTKCU-YBFXNURJSA-N
MW344.48 g/mol
LogP3.66
Rot. Bonds4

About 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one

6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one (PubChem CID 6882098) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one
PubChem CID6882098
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N4OS/c1-12(2)14-9-7-13(8-10-14)11-19-22-16(23)15(18(3,4)5)20-21-17(22)24-6/h7-12H,1-6H3/b19-11+
InChIKeyDSERJQAOJGTKCU-YBFXNURJSA-N
XLogP3.66
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one (CID 6882098) is 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one?
The InChIKey is DSERJQAOJGTKCU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12(2)14-9-7-13(8-10-14)11-19-22-16(23)15(18(3,4)5)20-21-17(22)24-6/h7-12H,1-6H3/b19-11+.
What are the key properties of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one?
6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one has a molecular weight of 344.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazin-5-one is sourced from PubChem (CID 6882098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).