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

C16H12ClN3OS — CID 2384596

IUPAC1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H12ClN3OS/c1-10(21)11-4-8-14(9-5-11)20-15(18-19-16(20)22)12-2-6-13(17)7-3-12/h2-9H,1H3,(H,19,22)
InChIKeyBBODGSBIYYOLAY-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.45
Rot. Bonds3

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

1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 2384596) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID2384596
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H12ClN3OS/c1-10(21)11-4-8-14(9-5-11)20-15(18-19-16(20)22)12-2-6-13(17)7-3-12/h2-9H,1H3,(H,19,22)
InChIKeyBBODGSBIYYOLAY-UHFFFAOYSA-N
XLogP4.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.45
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-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (CID 2384596) is 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is BBODGSBIYYOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-10(21)11-4-8-14(9-5-11)20-15(18-19-16(20)22)12-2-6-13(17)7-3-12/h2-9H,1H3,(H,19,22).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 329.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 2384596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).