methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate

C16H13N5O2S — CID 6858900

IUPACmethyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O2S/c1-23-15(22)12-6-4-11(5-7-12)9-18-21-14(19-20-16(21)24)13-3-2-8-17-10-13/h2-10H,1H3,(H,20,24)/b18-9+
InChIKeyCPBAUKPBMVIBSC-GIJQJNRQSA-N
MW339.38 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate

methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (PubChem CID 6858900) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
PubChem CID6858900
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Namemethyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O2S/c1-23-15(22)12-6-4-11(5-7-12)9-18-21-14(19-20-16(21)24)13-3-2-8-17-10-13/h2-10H,1H3,(H,20,24)/b18-9+
InChIKeyCPBAUKPBMVIBSC-GIJQJNRQSA-N
XLogP2.67
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
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)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 1402874
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (CID 6858900) is methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1.
What is the InChIKey of methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The InChIKey is CPBAUKPBMVIBSC-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-23-15(22)12-6-4-11(5-7-12)9-18-21-14(19-20-16(21)24)13-3-2-8-17-10-13/h2-10H,1H3,(H,20,24)/b18-9+.
What are the key properties of methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate has a molecular weight of 339.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is sourced from PubChem (CID 6858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).