4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

C15H18N4OS — CID 764058

IUPAC4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-13(20)19(14(21-4)18-17-12)16-10-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyCKGAYKFDVPKFRO-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.54
Rot. Bonds3

About 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 764058) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID764058
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-13(20)19(14(21-4)18-17-12)16-10-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyCKGAYKFDVPKFRO-UHFFFAOYSA-N
XLogP2.54
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.54
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 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 764058) is 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1.
What is the InChIKey of 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is CKGAYKFDVPKFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2,3)12-13(20)19(14(21-4)18-17-12)16-10-11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 302.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 764058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).