3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid

C14H10N4O3 — CID 5339251

IUPAC3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C14H10N4O3/c19-14(20)11-3-1-2-10(6-11)13-5-4-12(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20)/b17-7+
InChIKeyCAEUARJLAAVSQO-REZTVBANSA-N
MW282.26 g/mol
LogP2.12
Rot. Bonds4

About 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid

3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid (PubChem CID 5339251) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
PubChem CID5339251
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C14H10N4O3/c19-14(20)11-3-1-2-10(6-11)13-5-4-12(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20)/b17-7+
InChIKeyCAEUARJLAAVSQO-REZTVBANSA-N
XLogP2.12
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
CID 2929628
3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5498848
(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858454
(Z)-1-[5-(4-fluorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5395923
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572
prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 23904704

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid (CID 5339251) is 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1.
What is the InChIKey of 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The InChIKey is CAEUARJLAAVSQO-REZTVBANSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14(20)11-3-1-2-10(6-11)13-5-4-12(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20)/b17-7+.
What are the key properties of 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5339251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).