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

C16H20N4O2S — CID 764052

IUPAC6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)13-14(21)20(15(23-5)19-18-13)17-10-11-6-8-12(22-4)9-7-11/h6-10H,1-5H3
InChIKeyJXTQZEIULXAAMX-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.55
Rot. Bonds4

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

6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 764052) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID764052
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)13-14(21)20(15(23-5)19-18-13)17-10-11-6-8-12(22-4)9-7-11/h6-10H,1-5H3
InChIKeyJXTQZEIULXAAMX-UHFFFAOYSA-N
XLogP2.55
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 764052) is 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is COc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1.
What is the InChIKey of 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is JXTQZEIULXAAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-16(2,3)13-14(21)20(15(23-5)19-18-13)17-10-11-6-8-12(22-4)9-7-11/h6-10H,1-5H3.
What are the key properties of 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 332.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 764052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).