4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C19H19ClN4O2S — CID 110341617

IUPAC4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-6-9-16(25-2)17(10-14)26-12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H,23,27)/b21-11+
InChIKeyJQPOFDRJQKHMBC-SRZZPIQSSA-N
MW402.91 g/mol
LogP4.63
Rot. Bonds7

About 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 110341617) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID110341617
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-6-9-16(25-2)17(10-14)26-12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H,23,27)/b21-11+
InChIKeyJQPOFDRJQKHMBC-SRZZPIQSSA-N
XLogP4.63
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.63
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

3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110341619
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
3-(3-chlorophenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878682
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112538495
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891933
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 110341617) is 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JQPOFDRJQKHMBC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-6-9-16(25-2)17(10-14)26-12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H,23,27)/b21-11+.
What are the key properties of 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 402.91 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110341617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).