1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone

C11H11N3OS — CID 53415782

IUPAC1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C11H11N3OS/c1-7(15)8-3-5-9(6-4-8)10-12-13-11(16)14(10)2/h3-6H,1-2H3,(H,13,16)
InChIKeyQZIRTNXGKVFRHH-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.35
Rot. Bonds2

About 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone

1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone (PubChem CID 53415782) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
PubChem CID53415782
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C11H11N3OS/c1-7(15)8-3-5-9(6-4-8)10-12-13-11(16)14(10)2/h3-6H,1-2H3,(H,13,16)
InChIKeyQZIRTNXGKVFRHH-UHFFFAOYSA-N
XLogP2.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone (CID 53415782) is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone is CC(=O)c1ccc(-c2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone?
The InChIKey is QZIRTNXGKVFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7(15)8-3-5-9(6-4-8)10-12-13-11(16)14(10)2/h3-6H,1-2H3,(H,13,16).
What are the key properties of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone?
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone has a molecular weight of 233.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone is sourced from PubChem (CID 53415782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).