1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide

C12H12N4O3S — CID 171678761

IUPAC1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)C1CS(=O)(=O)C1
InChIInChI=1S/C12H12N4O3S/c17-12(8-5-20(18,19)6-8)15-10-4-2-1-3-9(10)11-13-7-14-16-11/h1-4,7-8H,5-6H2,(H,15,17)(H,13,14,16)
InChIKeyHHYLGFRAEBKCPJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.45
Rot. Bonds3

About 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide

1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide (PubChem CID 171678761) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide
PubChem CID171678761
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)C1CS(=O)(=O)C1
InChIInChI=1S/C12H12N4O3S/c17-12(8-5-20(18,19)6-8)15-10-4-2-1-3-9(10)11-13-7-14-16-11/h1-4,7-8H,5-6H2,(H,15,17)(H,13,14,16)
InChIKeyHHYLGFRAEBKCPJ-UHFFFAOYSA-N
XLogP0.45
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide (CID 171678761) is 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide is O=C(Nc1ccccc1-c1ncn[nH]1)C1CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide?
The InChIKey is HHYLGFRAEBKCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-12(8-5-20(18,19)6-8)15-10-4-2-1-3-9(10)11-13-7-14-16-11/h1-4,7-8H,5-6H2,(H,15,17)(H,13,14,16).
What are the key properties of 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide?
1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide is sourced from PubChem (CID 171678761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).