3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H11ClN4O3 — CID 69138538

IUPAC3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(Cl)oc1Cc1ccncc1)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O3/c16-14-6-10(11(21)7-12(22)15-18-8-19-20-15)13(23-14)5-9-1-3-17-4-2-9/h1-4,6-8,21H,5H2,(H,18,19,20)
InChIKeyFHCSJXMIDYFTCI-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.82
Rot. Bonds5

About 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138538) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138538
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(Cl)oc1Cc1ccncc1)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O3/c16-14-6-10(11(21)7-12(22)15-18-8-19-20-15)13(23-14)5-9-1-3-17-4-2-9/h1-4,6-8,21H,5H2,(H,18,19,20)
InChIKeyFHCSJXMIDYFTCI-UHFFFAOYSA-N
XLogP2.82
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138538) is 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(Cl)oc1Cc1ccncc1)c1ncn[nH]1.
What is the InChIKey of 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is FHCSJXMIDYFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-14-6-10(11(21)7-12(22)15-18-8-19-20-15)13(23-14)5-9-1-3-17-4-2-9/h1-4,6-8,21H,5H2,(H,18,19,20).
What are the key properties of 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 330.73 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).