3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol

C15H13N3O4S — CID 141025218

IUPAC3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccccc1)c1ccoc1C=CC(O)c1ncn[nH]1
InChIInChI=1S/C15H13N3O4S/c19-12(15-16-10-17-18-15)6-7-13-14(8-9-22-13)23(20,21)11-4-2-1-3-5-11/h1-10,12,19H,(H,16,17,18)
InChIKeyFDIQRTWDWLQMAF-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.98
Rot. Bonds5

About 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol

3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol (PubChem CID 141025218) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
PubChem CID141025218
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccccc1)c1ccoc1C=CC(O)c1ncn[nH]1
InChIInChI=1S/C15H13N3O4S/c19-12(15-16-10-17-18-15)6-7-13-14(8-9-22-13)23(20,21)11-4-2-1-3-5-11/h1-10,12,19H,(H,16,17,18)
InChIKeyFDIQRTWDWLQMAF-UHFFFAOYSA-N
XLogP1.98
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-(4-fluorophenyl)sulfonylfuran-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137944
3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138028
3-[4-(4-fluorophenyl)sulfonylfuran-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139250
1-[4-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139552
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-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
CID 141025311
1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137827
1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6lambda6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide
CID 69137884
3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137909
3-[2-(benzenesulfonyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138074
1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138310

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol (CID 141025218) is 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol is O=S(=O)(c1ccccc1)c1ccoc1C=CC(O)c1ncn[nH]1.
What is the InChIKey of 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The InChIKey is FDIQRTWDWLQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-12(15-16-10-17-18-15)6-7-13-14(8-9-22-13)23(20,21)11-4-2-1-3-5-11/h1-10,12,19H,(H,16,17,18).
What are the key properties of 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol has a molecular weight of 331.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).