4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C16H14Cl2N4O2S — CID 110520890

IUPAC4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(Cl)cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-5-24-14-11(17)7-10(8-12(14)18)9-19-22-15(20-21-16(22)25)13-4-3-6-23-13/h3-4,6-9H,2,5H2,1H3,(H,21,25)/b19-9-
InChIKeyQMFYOIOOCFOGBU-OCKHKDLRSA-N
MW397.29 g/mol
LogP5.18
Rot. Bonds6

About 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520890) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID110520890
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(Cl)cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-5-24-14-11(17)7-10(8-12(14)18)9-19-22-15(20-21-16(22)25)13-4-3-6-23-13/h3-4,6-9H,2,5H2,1H3,(H,21,25)/b19-9-
InChIKeyQMFYOIOOCFOGBU-OCKHKDLRSA-N
XLogP5.18
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.29
LogP ≤ 55.18
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-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-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)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931
4-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461718
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520884
3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461696
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520327
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521129

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 110520890) is 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CCCOc1c(Cl)cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QMFYOIOOCFOGBU-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-2-5-24-14-11(17)7-10(8-12(14)18)9-19-22-15(20-21-16(22)25)13-4-3-6-23-13/h3-4,6-9H,2,5H2,1H3,(H,21,25)/b19-9-.
What are the key properties of 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.29 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).