6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one

C14H13Cl3N4OS — CID 110507663

IUPAC6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O
InChIInChI=1S/C14H13Cl3N4OS/c1-14(2,3)11-12(22)21(13(23)20-19-11)18-6-7-8(15)4-5-9(16)10(7)17/h4-6H,1-3H3,(H,20,23)/b18-6-
InChIKeyOFOWSXIXYDZSQG-FXBPXSCXSA-N
MW391.71 g/mol
LogP4.44
Rot. Bonds2

About 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one

6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one (PubChem CID 110507663) has the molecular formula C14H13Cl3N4OS and a molecular weight of 391.71 g/mol. Its IUPAC name is 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
PubChem CID110507663
Molecular FormulaC14H13Cl3N4OS
Molecular Weight391.71 g/mol
Exact Mass389.99
IUPAC Name6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O
InChIInChI=1S/C14H13Cl3N4OS/c1-14(2,3)11-12(22)21(13(23)20-19-11)18-6-7-8(15)4-5-9(16)10(7)17/h4-6H,1-3H3,(H,20,23)/b18-6-
InChIKeyOFOWSXIXYDZSQG-FXBPXSCXSA-N
XLogP4.44
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one (CID 110507663) is 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one is CC(C)(C)c1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The InChIKey is OFOWSXIXYDZSQG-FXBPXSCXSA-N. The full InChI is InChI=1S/C14H13Cl3N4OS/c1-14(2,3)11-12(22)21(13(23)20-19-11)18-6-7-8(15)4-5-9(16)10(7)17/h4-6H,1-3H3,(H,20,23)/b18-6-.
What are the key properties of 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one has a molecular weight of 391.71 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110507663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).