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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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).