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

C17H14N4O3 — CID 23904704

IUPACprop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESC=CCOC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1
InChIInChI=1S/C17H14N4O3/c1-2-9-23-17(22)14-5-3-13(4-6-14)16-8-7-15(24-16)10-20-21-11-18-19-12-21/h2-8,10-12H,1,9H2
InChIKeySYYNCFUBQITSNP-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.76
Rot. Bonds6

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

prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 23904704) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID23904704
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Nameprop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESC=CCOC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1
InChIInChI=1S/C17H14N4O3/c1-2-9-23-17(22)14-5-3-13(4-6-14)16-8-7-15(24-16)10-20-21-11-18-19-12-21/h2-8,10-12H,1,9H2
InChIKeySYYNCFUBQITSNP-UHFFFAOYSA-N
XLogP2.76
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
(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
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 53206460
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
CID 2083432
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 23904704) is prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is C=CCOC(=O)c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1.
What is the InChIKey of prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is SYYNCFUBQITSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-2-9-23-17(22)14-5-3-13(4-6-14)16-8-7-15(24-16)10-20-21-11-18-19-12-21/h2-8,10-12H,1,9H2.
What are the key properties of prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 23904704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).