3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

C17H8Cl3N3O2S2 — CID 71761805

IUPAC3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(-n3c(-c4ccc(Cl)c(Cl)c4)n[nH]c3=S)ccc2c1Cl
InChIInChI=1S/C17H8Cl3N3O2S2/c18-10-4-1-7(5-11(10)19)15-21-22-17(26)23(15)8-2-3-9-12(6-8)27-14(13(9)20)16(24)25/h1-6H,(H,22,26)(H,24,25)
InChIKeyPKPGZIWXIZVSHL-UHFFFAOYSA-N
MW456.76 g/mol
LogP6.47
Rot. Bonds3

About 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 71761805) has the molecular formula C17H8Cl3N3O2S2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID71761805
Molecular FormulaC17H8Cl3N3O2S2
Molecular Weight456.76 g/mol
Exact Mass454.91
IUPAC Name3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(-n3c(-c4ccc(Cl)c(Cl)c4)n[nH]c3=S)ccc2c1Cl
InChIInChI=1S/C17H8Cl3N3O2S2/c18-10-4-1-7(5-11(10)19)15-21-22-17(26)23(15)8-2-3-9-12(6-8)27-14(13(9)20)16(24)25/h1-6H,(H,22,26)(H,24,25)
InChIKeyPKPGZIWXIZVSHL-UHFFFAOYSA-N
XLogP6.47
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.47
H-Bond Donors ≤ 52
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 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid (CID 71761805) is 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(-n3c(-c4ccc(Cl)c(Cl)c4)n[nH]c3=S)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is PKPGZIWXIZVSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3N3O2S2/c18-10-4-1-7(5-11(10)19)15-21-22-17(26)23(15)8-2-3-9-12(6-8)27-14(13(9)20)16(24)25/h1-6H,(H,22,26)(H,24,25).
What are the key properties of 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 456.76 g/mol, XLogP of 6.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71761805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).