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

C15H10ClN3O3S — CID 69139953

IUPAC3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cocc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10ClN3O3S/c16-10-2-1-3-11(5-10)23-13-7-22-6-9(13)4-12(20)14(21)15-17-8-18-19-15/h1-3,5-8H,4H2,(H,17,18,19)
InChIKeySWPDUMGSLBUJKK-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.20
Rot. Bonds6

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

3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139953) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139953
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cocc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10ClN3O3S/c16-10-2-1-3-11(5-10)23-13-7-22-6-9(13)4-12(20)14(21)15-17-8-18-19-15/h1-3,5-8H,4H2,(H,17,18,19)
InChIKeySWPDUMGSLBUJKK-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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Related Compounds

3-[3-(3-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140240
1-(1H-1,2,4-triazol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]propane-1,2-dione
CID 69138397
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140800
3-[5-[(2-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140003
1-(1H-1,2,4-triazol-5-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]propane-1,2-dione
CID 69138429
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138570
3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139702
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139953) is 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cocc1Sc1cccc(Cl)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is SWPDUMGSLBUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c16-10-2-1-3-11(5-10)23-13-7-22-6-9(13)4-12(20)14(21)15-17-8-18-19-15/h1-3,5-8H,4H2,(H,17,18,19).
What are the key properties of 3-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-(3-chlorophenyl)sulfanylfuran-3-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-[4-(3-chlorophenyl)sulfanylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).