4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C16H19BrN4O3S — CID 110507935

IUPAC4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C16H19BrN4O3S/c1-9(2)24-14-12(17)6-11(7-13(14)23-4)8-18-21-15(22)10(3)19-20-16(21)25-5/h6-9H,1-5H3/b18-8-
InChIKeyFFUXBNUXBMTCDY-LSCVHKIXSA-N
MW427.32 g/mol
LogP3.11
Rot. Bonds6

About 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507935) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507935
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C16H19BrN4O3S/c1-9(2)24-14-12(17)6-11(7-13(14)23-4)8-18-21-15(22)10(3)19-20-16(21)25-5/h6-9H,1-5H3/b18-8-
InChIKeyFFUXBNUXBMTCDY-LSCVHKIXSA-N
XLogP3.11
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507845
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
(Z)-1-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521573
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
CID 168592761
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507935) is 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is COc1cc(/C=N\n2c(SC)nnc(C)c2=O)cc(Br)c1OC(C)C.
What is the InChIKey of 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is FFUXBNUXBMTCDY-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-9(2)24-14-12(17)6-11(7-13(14)23-4)8-18-21-15(22)10(3)19-20-16(21)25-5/h6-9H,1-5H3/b18-8-.
What are the key properties of 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 427.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).