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

C15H17ClN4OS — CID 6863798

IUPAC6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+
InChIKeyJOMAZPWCPYLWLB-RQZCQDPDSA-N
MW336.85 g/mol
LogP3.19
Rot. Bonds3

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

6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6863798) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6863798
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+
InChIKeyJOMAZPWCPYLWLB-RQZCQDPDSA-N
XLogP3.19
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 7107203
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CID 1512356
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CID 6863793
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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6863798) is 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is JOMAZPWCPYLWLB-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+.
What are the key properties of 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 336.85 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6863798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).