methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

C15H12N4O3 — CID 3784898

IUPACmethyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-15(20)12-4-2-11(3-5-12)14-7-6-13(22-14)8-18-19-9-16-17-10-19/h2-10H,1H3
InChIKeyQTAKCESTOSKHRU-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 3784898) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID3784898
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-15(20)12-4-2-11(3-5-12)14-7-6-13(22-14)8-18-19-9-16-17-10-19/h2-10H,1H3
InChIKeyQTAKCESTOSKHRU-UHFFFAOYSA-N
XLogP2.21
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 23904704
(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)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98153716
propan-2-yl 4-[5-[(E)-[[4-[(Z)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 18530088
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
methyl 4-[5-[[(4-sulfamoylphenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 50883870
methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126237213
methyl 4-[5-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5457786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 3784898) is methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1.
What is the InChIKey of methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is QTAKCESTOSKHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-21-15(20)12-4-2-11(3-5-12)14-7-6-13(22-14)8-18-19-9-16-17-10-19/h2-10H,1H3.
What are the key properties of methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 296.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 3784898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).