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

C18H16N4O3S — CID 5437533

IUPAC4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16N4O3S/c1-2-25-15-5-3-4-14(10-15)16-20-21-18(26)22(16)19-11-12-6-8-13(9-7-12)17(23)24/h3-11H,2H2,1H3,(H,21,26)(H,23,24)/b19-11-
InChIKeyYPGSXPGEQQGGAD-ODLFYWEKSA-N
MW368.42 g/mol
LogP3.59
Rot. Bonds6

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

4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 5437533) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID5437533
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16N4O3S/c1-2-25-15-5-3-4-14(10-15)16-20-21-18(26)22(16)19-11-12-6-8-13(9-7-12)17(23)24/h3-11H,2H2,1H3,(H,21,26)(H,23,24)/b19-11-
InChIKeyYPGSXPGEQQGGAD-ODLFYWEKSA-N
XLogP3.59
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 2453373
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 5437533) is 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is CCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is YPGSXPGEQQGGAD-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-2-25-15-5-3-4-14(10-15)16-20-21-18(26)22(16)19-11-12-6-8-13(9-7-12)17(23)24/h3-11H,2H2,1H3,(H,21,26)(H,23,24)/b19-11-.
What are the key properties of 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 368.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 5437533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).