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

C15H12N4O3 — CID 69138582

IUPAC3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cocc1Cc1ccccn1)c1ncn[nH]1
InChIInChI=1S/C15H12N4O3/c20-13(6-14(21)15-17-9-18-19-15)12-8-22-7-10(12)5-11-3-1-2-4-16-11/h1-4,6-9,20H,5H2,(H,17,18,19)
InChIKeyVDENTFIJLTZKPM-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.17
Rot. Bonds5

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

3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138582) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138582
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cocc1Cc1ccccn1)c1ncn[nH]1
InChIInChI=1S/C15H12N4O3/c20-13(6-14(21)15-17-9-18-19-15)12-8-22-7-10(12)5-11-3-1-2-4-16-11/h1-4,6-9,20H,5H2,(H,17,18,19)
InChIKeyVDENTFIJLTZKPM-UHFFFAOYSA-N
XLogP2.17
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.17
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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Related Compounds

3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140622
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140827
3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140441
3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140848
3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138713
1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138025
3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138574
1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140577
3-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140046
3-hydroxy-3-[2-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139014
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846
3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138582) is 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cocc1Cc1ccccn1)c1ncn[nH]1.
What is the InChIKey of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is VDENTFIJLTZKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-13(6-14(21)15-17-9-18-19-15)12-8-22-7-10(12)5-11-3-1-2-4-16-11/h1-4,6-9,20H,5H2,(H,17,18,19).
What are the key properties of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 296.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).