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

C18H11Cl2N3O2S2 — CID 71762281

IUPAC2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cc3ccccc3s2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl2N3O2S2/c19-12-6-5-11(8-13(12)20)23-17(21-22-18(23)26-9-16(24)25)15-7-10-3-1-2-4-14(10)27-15/h1-8H,9H2,(H,24,25)
InChIKeyLNKCEEWNXLNPHD-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.63
Rot. Bonds5

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

2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71762281) has the molecular formula C18H11Cl2N3O2S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71762281
Molecular FormulaC18H11Cl2N3O2S2
Molecular Weight436.35 g/mol
Exact Mass434.97
IUPAC Name2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cc3ccccc3s2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl2N3O2S2/c19-12-6-5-11(8-13(12)20)23-17(21-22-18(23)26-9-16(24)25)15-7-10-3-1-2-4-14(10)27-15/h1-8H,9H2,(H,24,25)
InChIKeyLNKCEEWNXLNPHD-UHFFFAOYSA-N
XLogP5.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71762281) is 2-[[5-(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-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2cc3ccccc3s2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LNKCEEWNXLNPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O2S2/c19-12-6-5-11(8-13(12)20)23-17(21-22-18(23)26-9-16(24)25)15-7-10-3-1-2-4-14(10)27-15/h1-8H,9H2,(H,24,25).
What are the key properties of 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 436.35 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71762281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).