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

C15H18N4OS — CID 6881952

IUPAC4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1
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/b16-10+
InChIKeyCKGAYKFDVPKFRO-MHWRWJLKSA-N
MW302.40 g/mol
LogP2.54
Rot. Bonds3

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

4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6881952) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6881952
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1
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/b16-10+
InChIKeyCKGAYKFDVPKFRO-MHWRWJLKSA-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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Related Compounds

6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6881902
4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
CID 13153535
6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6863797
4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one
CID 54028813
6-tert-butyl-4-(dimethylamino)-3-methylsulfanyl-1,2,4-triazin-5-one
CID 21277254
6-methyl-3-methylsulfanyl-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 110507822
4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507823
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6881952) is 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is CKGAYKFDVPKFRO-MHWRWJLKSA-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/b16-10+.
What are the key properties of 4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(E)-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-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6881952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).