2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C22H16N4O2S — CID 162675774

IUPAC2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C22H16N4O2S/c27-21(28)19-12-5-4-9-18(19)14-23-26-20(24-25-22(26)29)17-11-6-10-16(13-17)15-7-2-1-3-8-15/h1-14H,(H,25,29)(H,27,28)/b23-14+
InChIKeyXSMSUIIFLHOLQH-OEAKJJBVSA-N
MW400.46 g/mol
LogP4.86
Rot. Bonds5

About 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 162675774) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID162675774
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C22H16N4O2S/c27-21(28)19-12-5-4-9-18(19)14-23-26-20(24-25-22(26)29)17-11-6-10-16(13-17)15-7-2-1-3-8-15/h1-14H,(H,25,29)(H,27,28)/b23-14+
InChIKeyXSMSUIIFLHOLQH-OEAKJJBVSA-N
XLogP4.86
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
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

2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162655404
2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6404164
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 4746046
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 162675774) is 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/n1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S.
What is the InChIKey of 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is XSMSUIIFLHOLQH-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-21(28)19-12-5-4-9-18(19)14-23-26-20(24-25-22(26)29)17-11-6-10-16(13-17)15-7-2-1-3-8-15/h1-14H,(H,25,29)(H,27,28)/b23-14+.
What are the key properties of 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 400.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 162675774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).