4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C16H12Cl2N4OS — CID 7728552

IUPAC4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS/c17-13-6-5-12(14(18)7-13)9-23-15-4-2-1-3-11(15)8-20-22-10-19-21-16(22)24/h1-8,10H,9H2,(H,21,24)/b20-8-
InChIKeyKROHCOVAELBJGV-ZBKNUEDVSA-N
MW379.27 g/mol
LogP4.71
Rot. Bonds5

About 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7728552) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7728552
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS/c17-13-6-5-12(14(18)7-13)9-23-15-4-2-1-3-11(15)8-20-22-10-19-21-16(22)24/h1-8,10H,9H2,(H,21,24)/b20-8-
InChIKeyKROHCOVAELBJGV-ZBKNUEDVSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7728533
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582
2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
1-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
CID 6859930
4-[(E)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580829
4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126068473
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168593045
4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 51851382
(1R,2R,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153853
(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536060

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7728552) is 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is KROHCOVAELBJGV-ZBKNUEDVSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-13-6-5-12(14(18)7-13)9-23-15-4-2-1-3-11(15)8-20-22-10-19-21-16(22)24/h1-8,10H,9H2,(H,21,24)/b20-8-.
What are the key properties of 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 379.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).