[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate

C20H18Cl2N4O3S — CID 20998134

IUPAC[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-3-4-18-24-25-20(30)26(18)23-11-12-5-8-16(17(9-12)28-2)29-19(27)14-7-6-13(21)10-15(14)22/h5-11H,3-4H2,1-2H3,(H,25,30)/b23-11+
InChIKeyZGPGFTLASANXSS-FOKLQQMPSA-N
MW465.36 g/mol
LogP5.31
Rot. Bonds7

About [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 20998134) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
PubChem CID20998134
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Name[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-3-4-18-24-25-20(30)26(18)23-11-12-5-8-16(17(9-12)28-2)29-19(27)14-7-6-13(21)10-15(14)22/h5-11H,3-4H2,1-2H3,(H,25,30)/b23-11+
InChIKeyZGPGFTLASANXSS-FOKLQQMPSA-N
XLogP5.31
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110341619
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
[4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 5350884
4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110341617
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112538495
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate (CID 20998134) is [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate is CCCc1n[nH]c(=S)n1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is ZGPGFTLASANXSS-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-3-4-18-24-25-20(30)26(18)23-11-12-5-8-16(17(9-12)28-2)29-19(27)14-7-6-13(21)10-15(14)22/h5-11H,3-4H2,1-2H3,(H,25,30)/b23-11+.
What are the key properties of [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 465.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 20998134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).