(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone

C18H11ClN4OS — CID 172564066

IUPAC(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C18H11ClN4OS/c19-13-8-5-12(6-9-13)17(24)23-16(21-22-18(23)25)15-10-7-11-3-1-2-4-14(11)20-15/h1-10H,(H,22,25)
InChIKeyMVTSTIPYDSUUKS-UHFFFAOYSA-N
MW366.83 g/mol
LogP4.50
Rot. Bonds2

About (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone

(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone (PubChem CID 172564066) has the molecular formula C18H11ClN4OS and a molecular weight of 366.83 g/mol. Its IUPAC name is (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
PubChem CID172564066
Molecular FormulaC18H11ClN4OS
Molecular Weight366.83 g/mol
Exact Mass366.03
IUPAC Name(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C18H11ClN4OS/c19-13-8-5-12(6-9-13)17(24)23-16(21-22-18(23)25)15-10-7-11-3-1-2-4-14(11)20-15/h1-10H,(H,22,25)
InChIKeyMVTSTIPYDSUUKS-UHFFFAOYSA-N
XLogP4.50
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone with MolForge

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Related Compounds

1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 892532
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 146138374
1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate
CID 175199508
(4-chlorophenyl)-[2-(4-chlorophenyl)benzimidazol-1-yl]methanone
CID 21177132
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
CID 1088433
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67452275
2-quinolin-2-ylquinoline-6-carboxylic acid
CID 177243847
1-(4-quinolin-2-ylphenyl)ethanone
CID 39226651
4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid
CID 50907932

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone (CID 172564066) is (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone is O=C(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S.
What is the InChIKey of (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The InChIKey is MVTSTIPYDSUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4OS/c19-13-8-5-12(6-9-13)17(24)23-16(21-22-18(23)25)15-10-7-11-3-1-2-4-14(11)20-15/h1-10H,(H,22,25).
What are the key properties of (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone has a molecular weight of 366.83 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone is sourced from PubChem (CID 172564066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).