methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate

C18H15ClN4O2S — CID 6900288

IUPACmethyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-25-17(24)14-8-6-13(7-9-14)10-20-23-12-21-22(18(23)26)11-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3/b20-10+
InChIKeyPURVTNFDRQGDLL-KEBDBYFISA-N
MW386.86 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate

methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate (PubChem CID 6900288) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
PubChem CID6900288
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Namemethyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-25-17(24)14-8-6-13(7-9-14)10-20-23-12-21-22(18(23)26)11-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3/b20-10+
InChIKeyPURVTNFDRQGDLL-KEBDBYFISA-N
XLogP3.78
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate with MolForge

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Related Compounds

4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323813
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
CID 6905476
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900289
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323817
2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
CID 6900278
methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42055497
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate
CID 60579255
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238
methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 17217880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate (CID 6900288) is methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1.
What is the InChIKey of methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The InChIKey is PURVTNFDRQGDLL-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-25-17(24)14-8-6-13(7-9-14)10-20-23-12-21-22(18(23)26)11-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3/b20-10+.
What are the key properties of methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate?
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate has a molecular weight of 386.86 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate is sourced from PubChem (CID 6900288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).