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

C16H12ClN3O3 — CID 69140577

IUPAC1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(Cc2ccccc2Cl)co1
InChIInChI=1S/C16H12ClN3O3/c17-12-4-2-1-3-11(12)5-10-6-15(23-8-10)13(21)7-14(22)16-18-9-19-20-16/h1-4,6-9,22H,5H2,(H,18,19,20)
InChIKeyAJIOLSKGNBRUCE-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.42
Rot. Bonds5

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

1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140577) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140577
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(Cc2ccccc2Cl)co1
InChIInChI=1S/C16H12ClN3O3/c17-12-4-2-1-3-11(12)5-10-6-15(23-8-10)13(21)7-14(22)16-18-9-19-20-16/h1-4,6-9,22H,5H2,(H,18,19,20)
InChIKeyAJIOLSKGNBRUCE-UHFFFAOYSA-N
XLogP3.42
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[4-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139552
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69140005
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-[5-[(2-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140003
1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139428
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[4-(trifluoromethyl)phenoxy]furan-2-yl]prop-2-en-1-one
CID 69140957
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
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-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138582
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-[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-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cc(Cc2ccccc2Cl)co1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is AJIOLSKGNBRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-12-4-2-1-3-11(12)5-10-6-15(23-8-10)13(21)7-14(22)16-18-9-19-20-16/h1-4,6-9,22H,5H2,(H,18,19,20).
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 329.74 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).