(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine

C14H14Cl2N4OS — CID 6411805

IUPAC(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine
SMILESCSc1nnc(C)c(/C=C/NOCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N4OS/c1-9-13(18-14(22-2)20-19-9)5-6-17-21-8-10-3-4-11(15)7-12(10)16/h3-7,17H,8H2,1-2H3/b6-5+
InChIKeyHLLNUFBMUQUSDC-AATRIKPKSA-N
MW357.27 g/mol
LogP3.90
Rot. Bonds6

About (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine

(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine (PubChem CID 6411805) has the molecular formula C14H14Cl2N4OS and a molecular weight of 357.27 g/mol. Its IUPAC name is (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine.

Molecular Properties

Compound Name(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine
PubChem CID6411805
Molecular FormulaC14H14Cl2N4OS
Molecular Weight357.27 g/mol
Exact Mass356.03
IUPAC Name(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine
SMILESCSc1nnc(C)c(/C=C/NOCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N4OS/c1-9-13(18-14(22-2)20-19-9)5-6-17-21-8-10-3-4-11(15)7-12(10)16/h3-7,17H,8H2,1-2H3/b6-5+
InChIKeyHLLNUFBMUQUSDC-AATRIKPKSA-N
XLogP3.90
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine?
The IUPAC name of (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine (CID 6411805) is (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine.
What is the SMILES notation for (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine?
The canonical SMILES for (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine is CSc1nnc(C)c(/C=C/NOCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine?
The InChIKey is HLLNUFBMUQUSDC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14Cl2N4OS/c1-9-13(18-14(22-2)20-19-9)5-6-17-21-8-10-3-4-11(15)7-12(10)16/h3-7,17H,8H2,1-2H3/b6-5+.
What are the key properties of (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine?
(E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine has a molecular weight of 357.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dichlorophenyl)methoxy]-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenamine is sourced from PubChem (CID 6411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).