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

C18H15N3O4 — CID 69139083

IUPAC3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2occc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C18H15N3O4/c1-11(22)13-4-2-12(3-5-13)8-17-14(6-7-25-17)15(23)9-16(24)18-19-10-20-21-18/h2-7,9-10,23H,8H2,1H3,(H,19,20,21)
InChIKeyYJXJTWSIMCMJRO-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.97
Rot. Bonds6

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

3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139083) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139083
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2occc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C18H15N3O4/c1-11(22)13-4-2-12(3-5-13)8-17-14(6-7-25-17)15(23)9-16(24)18-19-10-20-21-18/h2-7,9-10,23H,8H2,1H3,(H,19,20,21)
InChIKeyYJXJTWSIMCMJRO-UHFFFAOYSA-N
XLogP2.97
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.97
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-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[2-[[2-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
CID 69139328
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
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
1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139685
3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide
CID 69140917
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
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-(1H-1,2,4-triazol-5-yl)-1-[3-[[4-(trifluoromethyl)phenyl]methyl]furan-2-yl]prop-2-en-1-one
CID 69139156
3-hydroxy-3-[5-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137816
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139083) is 3-[2-[(4-acetylphenyl)methyl]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-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CC(=O)c1ccc(Cc2occc2C(O)=CC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YJXJTWSIMCMJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11(22)13-4-2-12(3-5-13)8-17-14(6-7-25-17)15(23)9-16(24)18-19-10-20-21-18/h2-7,9-10,23H,8H2,1H3,(H,19,20,21).
What are the key properties of 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 337.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).