3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide

C15H10ClN3O5S — CID 69140917

IUPAC3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide
SMILESO=C(C=C(O)c1ccoc1Cl)c1ncn[nH]1.O=S1(=O)C2=CC=C1C=C2
InChIInChI=1S/C9H6ClN3O3.C6H4O2S/c10-8-5(1-2-16-8)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-1-2-6(9)4-3-5/h1-4,14H,(H,11,12,13);1-4H
InChIKeyYLUICDVFKSZBGW-UHFFFAOYSA-N
MW379.78 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide

3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide (PubChem CID 69140917) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide.

Molecular Properties

Compound Name3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide
PubChem CID69140917
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide
SMILESO=C(C=C(O)c1ccoc1Cl)c1ncn[nH]1.O=S1(=O)C2=CC=C1C=C2
InChIInChI=1S/C9H6ClN3O3.C6H4O2S/c10-8-5(1-2-16-8)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-1-2-6(9)4-3-5/h1-4,14H,(H,11,12,13);1-4H
InChIKeyYLUICDVFKSZBGW-UHFFFAOYSA-N
XLogP2.59
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide?
The IUPAC name of 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide (CID 69140917) is 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide.
What is the SMILES notation for 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide?
The canonical SMILES for 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide is O=C(C=C(O)c1ccoc1Cl)c1ncn[nH]1.O=S1(=O)C2=CC=C1C=C2.
What is the InChIKey of 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide?
The InChIKey is YLUICDVFKSZBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3.C6H4O2S/c10-8-5(1-2-16-8)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-1-2-6(9)4-3-5/h1-4,14H,(H,11,12,13);1-4H.
What are the key properties of 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide?
3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide has a molecular weight of 379.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide is sourced from PubChem (CID 69140917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).