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

C19H14N4OS — CID 892532

IUPAC1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1
InChIInChI=1S/C19H14N4OS/c1-12(24)13-6-9-15(10-7-13)23-18(21-22-19(23)25)17-11-8-14-4-2-3-5-16(14)20-17/h2-11H,1H3,(H,22,25)
InChIKeyYZPZVMMFOPSHBO-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.35
Rot. Bonds3

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

1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone (PubChem CID 892532) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
PubChem CID892532
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1
InChIInChI=1S/C19H14N4OS/c1-12(24)13-6-9-15(10-7-13)23-18(21-22-19(23)25)17-11-8-14-4-2-3-5-16(14)20-17/h2-11H,1H3,(H,22,25)
InChIKeyYZPZVMMFOPSHBO-UHFFFAOYSA-N
XLogP4.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone (CID 892532) is 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone is CC(=O)c1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The InChIKey is YZPZVMMFOPSHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-12(24)13-6-9-15(10-7-13)23-18(21-22-19(23)25)17-11-8-14-4-2-3-5-16(14)20-17/h2-11H,1H3,(H,22,25).
What are the key properties of 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone has a molecular weight of 346.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 892532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).