2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H10Cl3N3O2S2 — CID 71762282

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H10Cl3N3O2S2/c19-11-6-5-9(7-12(11)20)24-17(22-23-18(24)27-8-14(25)26)16-15(21)10-3-1-2-4-13(10)28-16/h1-7H,8H2,(H,25,26)
InChIKeyVSJPIZSHFUJIFI-UHFFFAOYSA-N
MW470.79 g/mol
LogP6.29
Rot. Bonds5

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71762282) has the molecular formula C18H10Cl3N3O2S2 and a molecular weight of 470.79 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71762282
Molecular FormulaC18H10Cl3N3O2S2
Molecular Weight470.79 g/mol
Exact Mass468.93
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H10Cl3N3O2S2/c19-11-6-5-9(7-12(11)20)24-17(22-23-18(24)27-8-14(25)26)16-15(21)10-3-1-2-4-13(10)28-16/h1-7H,8H2,(H,25,26)
InChIKeyVSJPIZSHFUJIFI-UHFFFAOYSA-N
XLogP6.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71762282) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VSJPIZSHFUJIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3O2S2/c19-11-6-5-9(7-12(11)20)24-17(22-23-18(24)27-8-14(25)26)16-15(21)10-3-1-2-4-13(10)28-16/h1-7H,8H2,(H,25,26).
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 470.79 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71762282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).