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

C16H14N4O3 — CID 69140622

IUPAC3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cc2cocc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C16H14N4O3/c17-12-3-1-10(2-4-12)5-11-7-23-8-13(11)14(21)6-15(22)16-18-9-19-20-16/h1-4,6-9,21H,5,17H2,(H,18,19,20)
InChIKeyNNISGOVWRAVDCL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.35
Rot. Bonds5

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

3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140622) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140622
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cc2cocc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C16H14N4O3/c17-12-3-1-10(2-4-12)5-11-7-23-8-13(11)14(21)6-15(22)16-18-9-19-20-16/h1-4,6-9,21H,5,17H2,(H,18,19,20)
InChIKeyNNISGOVWRAVDCL-UHFFFAOYSA-N
XLogP2.35
TPSA118.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 3-[4-[(4-aminophenyl)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-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is Nc1ccc(Cc2cocc2C(O)=CC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is NNISGOVWRAVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-12-3-1-10(2-4-12)5-11-7-23-8-13(11)14(21)6-15(22)16-18-9-19-20-16/h1-4,6-9,21H,5,17H2,(H,18,19,20).
What are the key properties of 3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 310.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).