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

C15H11N3O4S2 — CID 69139702

IUPAC3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cscc1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11N3O4S2/c19-12(14(20)15-16-9-17-18-15)6-10-7-23-8-13(10)24(21,22)11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,16,17,18)
InChIKeyFWHCCPGNBAWBTE-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.69
Rot. Bonds6

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

3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139702) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139702
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC Name3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cscc1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11N3O4S2/c19-12(14(20)15-16-9-17-18-15)6-10-7-23-8-13(10)24(21,22)11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,16,17,18)
InChIKeyFWHCCPGNBAWBTE-UHFFFAOYSA-N
XLogP1.69
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139702) is 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cscc1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is FWHCCPGNBAWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-12(14(20)15-16-9-17-18-15)6-10-7-23-8-13(10)24(21,22)11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,16,17,18).
What are the key properties of 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 361.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).