ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate

C12H13N3O3 — CID 53486478

IUPACethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccco1)Cn1cncn1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)10(6-11-4-3-5-18-11)7-15-9-13-8-14-15/h3-6,8-9H,2,7H2,1H3/b10-6+
InChIKeyUUICFTKHCBZATP-UXBLZVDNSA-N
MW247.25 g/mol
LogP1.52
Rot. Bonds5

About ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate

ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate (PubChem CID 53486478) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
PubChem CID53486478
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccco1)Cn1cncn1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)10(6-11-4-3-5-18-11)7-15-9-13-8-14-15/h3-6,8-9H,2,7H2,1H3/b10-6+
InChIKeyUUICFTKHCBZATP-UXBLZVDNSA-N
XLogP1.52
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
CID 87438897
ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate
CID 58232580
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
CID 70073300
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
CID 140993818
ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate
CID 1475746
ethyl (2E)-2-(furan-2-ylmethylidene)-4-tri(propan-2-yl)silylbut-3-ynoate
CID 132525007
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
CID 101496256
ethyl (E)-2-amino-5-(furan-2-yl)pent-4-enoate
CID 10976711

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate (CID 53486478) is ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccco1)Cn1cncn1.
What is the InChIKey of ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate?
The InChIKey is UUICFTKHCBZATP-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-17-12(16)10(6-11-4-3-5-18-11)7-15-9-13-8-14-15/h3-6,8-9H,2,7H2,1H3/b10-6+.
What are the key properties of ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate?
ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate is sourced from PubChem (CID 53486478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).