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

C15H10ClN3O5S — CID 69140918

IUPAC1-[4-(4-chlorophenyl)sulfonylfuran-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(S(=O)(=O)c2ccc(Cl)cc2)co1
InChIInChI=1S/C15H10ClN3O5S/c16-9-1-3-10(4-2-9)25(22,23)11-5-14(24-7-11)12(20)6-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyQFRABALHJLBSKT-UHFFFAOYSA-N
MW379.78 g/mol
LogP2.67
Rot. Bonds5

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

1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140918) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140918
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name1-[4-(4-chlorophenyl)sulfonylfuran-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(S(=O)(=O)c2ccc(Cl)cc2)co1
InChIInChI=1S/C15H10ClN3O5S/c16-9-1-3-10(4-2-9)25(22,23)11-5-14(24-7-11)12(20)6-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyQFRABALHJLBSKT-UHFFFAOYSA-N
XLogP2.67
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-Propen-1-one, 1-(5-((4-fluorophenyl)thio)-2-furanyl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489198
(Z)-1-[5-(2,4-difluorophenyl)sulfanyl-2-furyl]-3-hydroxy-3-(4H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 489218
1-[5-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137866
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69138346
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69138396
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[3-[4-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69138424
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[3-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69139406
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
1-[3-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140098
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
CID 69140332
(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 22209627

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140918) is 1-[4-(4-chlorophenyl)sulfonylfuran-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-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylfuran-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(S(=O)(=O)c2ccc(Cl)cc2)co1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is QFRABALHJLBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c16-9-1-3-10(4-2-9)25(22,23)11-5-14(24-7-11)12(20)6-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19).
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 379.78 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).