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

C16H14N4O3 — CID 69140046

IUPAC3-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1occ(Cc2ccncc2)c1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C16H14N4O3/c1-10-15(13(21)7-14(22)16-18-9-19-20-16)12(8-23-10)6-11-2-4-17-5-3-11/h2-5,7-9,21H,6H2,1H3,(H,18,19,20)
InChIKeyAWPRBSJBXDRNGH-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.47
Rot. Bonds5

About 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

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 (PubChem CID 69140046) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140046
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1occ(Cc2ccncc2)c1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C16H14N4O3/c1-10-15(13(21)7-14(22)16-18-9-19-20-16)12(8-23-10)6-11-2-4-17-5-3-11/h2-5,7-9,21H,6H2,1H3,(H,18,19,20)
InChIKeyAWPRBSJBXDRNGH-UHFFFAOYSA-N
XLogP2.47
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.47
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-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1occ(Cc2ccncc2)c1C(O)=CC(=O)c1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is AWPRBSJBXDRNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-15(13(21)7-14(22)16-18-9-19-20-16)12(8-23-10)6-11-2-4-17-5-3-11/h2-5,7-9,21H,6H2,1H3,(H,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 310.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69140046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).