2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate

C18H12ClN3O2S2 — CID 3977202

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1n[nH]c(-c2sc3ccccc3c2Cl)[n+]1-c1ccccc1
InChIInChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
InChIKeyGNEUDTMFXMASKC-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.06
Rot. Bonds5

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate (PubChem CID 3977202) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate
PubChem CID3977202
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1n[nH]c(-c2sc3ccccc3c2Cl)[n+]1-c1ccccc1
InChIInChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
InChIKeyGNEUDTMFXMASKC-UHFFFAOYSA-N
XLogP3.06
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate 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-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate (CID 3977202) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate is O=C([O-])CSc1n[nH]c(-c2sc3ccccc3c2Cl)[n+]1-c1ccccc1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate?
The InChIKey is GNEUDTMFXMASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24).
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate has a molecular weight of 401.90 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3977202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).