3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C15H10ClN3O3S — CID 69140240

IUPAC3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1occc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10ClN3O3S/c16-9-2-1-3-10(6-9)23-13-4-5-22-12(13)7-11(20)14(21)15-17-8-18-19-15/h1-6,8H,7H2,(H,17,18,19)
InChIKeyGVPZOTCDPUURKB-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.20
Rot. Bonds6

About 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69140240) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69140240
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1occc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10ClN3O3S/c16-9-2-1-3-10(6-9)23-13-4-5-22-12(13)7-11(20)14(21)15-17-8-18-19-15/h1-6,8H,7H2,(H,17,18,19)
InChIKeyGVPZOTCDPUURKB-UHFFFAOYSA-N
XLogP3.20
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69140240) is 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1occc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is GVPZOTCDPUURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c16-9-2-1-3-10(6-9)23-13-4-5-22-12(13)7-11(20)14(21)15-17-8-18-19-15/h1-6,8H,7H2,(H,17,18,19).
What are the key properties of 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 347.78 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).