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

C15H17IN4OS — CID 6863793

IUPAC6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1I
InChIInChI=1S/C15H17IN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-7-5-6-8-11(10)16/h5-9H,1-4H3/b17-9+
InChIKeyXGCBBFKNLQDAJQ-RQZCQDPDSA-N
MW428.30 g/mol
LogP3.14
Rot. Bonds3

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

6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6863793) has the molecular formula C15H17IN4OS and a molecular weight of 428.30 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6863793
Molecular FormulaC15H17IN4OS
Molecular Weight428.30 g/mol
Exact Mass428.02
IUPAC Name6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1I
InChIInChI=1S/C15H17IN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-7-5-6-8-11(10)16/h5-9H,1-4H3/b17-9+
InChIKeyXGCBBFKNLQDAJQ-RQZCQDPDSA-N
XLogP3.14
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6863793) is 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1I.
What is the InChIKey of 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is XGCBBFKNLQDAJQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17IN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-7-5-6-8-11(10)16/h5-9H,1-4H3/b17-9+.
What are the key properties of 6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 428.30 g/mol, XLogP of 3.14, 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)-(2-iodophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6863793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).