4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C14H10Cl2N4O2S — CID 19580890

IUPAC4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C14H10Cl2N4O2S/c15-11-2-1-3-12(13(11)16)21-7-10-5-4-9(22-10)6-18-20-8-17-19-14(20)23/h1-6,8H,7H2,(H,19,23)/b18-6+
InChIKeyWSLNNSRQRQVFGN-NGYBGAFCSA-N
MW369.23 g/mol
LogP4.30
Rot. Bonds5

About 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19580890) has the molecular formula C14H10Cl2N4O2S and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19580890
Molecular FormulaC14H10Cl2N4O2S
Molecular Weight369.23 g/mol
Exact Mass367.99
IUPAC Name4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C14H10Cl2N4O2S/c15-11-2-1-3-12(13(11)16)21-7-10-5-4-9(22-10)6-18-20-8-17-19-14(20)23/h1-6,8H,7H2,(H,19,23)/b18-6+
InChIKeyWSLNNSRQRQVFGN-NGYBGAFCSA-N
XLogP4.30
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.30
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'}

Analyze 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 51851382
4-[(E)-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588887
4-[(E)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580829
4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580803
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 19588959
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19589020
(Z)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851637
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545983
(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545778
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19580890) is 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1.
What is the InChIKey of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WSLNNSRQRQVFGN-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H10Cl2N4O2S/c15-11-2-1-3-12(13(11)16)21-7-10-5-4-9(22-10)6-18-20-8-17-19-14(20)23/h1-6,8H,7H2,(H,19,23)/b18-6+.
What are the key properties of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.23 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19580890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).