4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C17H12Cl2N4O2S — CID 1178708

IUPAC4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H12Cl2N4O2S/c18-13-5-4-12(15(19)7-13)10-25-14-3-1-2-11(6-14)8-21-23-16(24)9-20-22-17(23)26/h1-9H,10H2,(H,22,26)
InChIKeyQGDMTMRGHNYFGQ-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.07
Rot. Bonds5

About 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 1178708) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID1178708
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC Name4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H12Cl2N4O2S/c18-13-5-4-12(15(19)7-13)10-25-14-3-1-2-11(6-14)8-21-23-16(24)9-20-22-17(23)26/h1-9H,10H2,(H,22,26)
InChIKeyQGDMTMRGHNYFGQ-UHFFFAOYSA-N
XLogP4.07
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537901
[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530136
4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340578
4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 11762107
6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300103
3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733677
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840793

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 1178708) is 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1cn[nH]c(=S)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is QGDMTMRGHNYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c18-13-5-4-12(15(19)7-13)10-25-14-3-1-2-11(6-14)8-21-23-16(24)9-20-22-17(23)26/h1-9H,10H2,(H,22,26).
What are the key properties of 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 407.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 1178708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).