(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C15H15N7O2 — CID 117055074

IUPAC(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(n2cc(Cn3nccn3)nn2)C1
InChIInChI=1S/C15H15N7O2/c23-15(4-3-14-2-1-7-24-14)20-10-13(11-20)21-8-12(18-19-21)9-22-16-5-6-17-22/h1-8,13H,9-11H2/b4-3+
InChIKeySDMZICBJUGTXOX-ONEGZZNKSA-N
MW325.33 g/mol
LogP0.61
Rot. Bonds5

About (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 117055074) has the molecular formula C15H15N7O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID117055074
Molecular FormulaC15H15N7O2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(n2cc(Cn3nccn3)nn2)C1
InChIInChI=1S/C15H15N7O2/c23-15(4-3-14-2-1-7-24-14)20-10-13(11-20)21-8-12(18-19-21)9-22-16-5-6-17-22/h1-8,13H,9-11H2/b4-3+
InChIKeySDMZICBJUGTXOX-ONEGZZNKSA-N
XLogP0.61
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
1-[[1-[3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]methyl]pyrrolidine-2,5-dione
CID 171137197
1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
CID 117055082
3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121017214
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 121153311
1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
CID 91629996
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-3-(furan-2-yl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 90571306
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 171139184
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 117055074) is (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC(n2cc(Cn3nccn3)nn2)C1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is SDMZICBJUGTXOX-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H15N7O2/c23-15(4-3-14-2-1-7-24-14)20-10-13(11-20)21-8-12(18-19-21)9-22-16-5-6-17-22/h1-8,13H,9-11H2/b4-3+.
What are the key properties of (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 325.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117055074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).