3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol

C16H13N5OS — CID 118466629

IUPAC3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol
SMILESSc1cccc(NCc2ccc3cc(-c4nn[nH]n4)oc3c2)c1
InChIInChI=1S/C16H13N5OS/c23-13-3-1-2-12(8-13)17-9-10-4-5-11-7-15(22-14(11)6-10)16-18-20-21-19-16/h1-8,17,23H,9H2,(H,18,19,20,21)
InChIKeyXXZGQSXUBIVRPA-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.51
Rot. Bonds4

About 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol

3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol (PubChem CID 118466629) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol.

Molecular Properties

Compound Name3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol
PubChem CID118466629
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol
SMILESSc1cccc(NCc2ccc3cc(-c4nn[nH]n4)oc3c2)c1
InChIInChI=1S/C16H13N5OS/c23-13-3-1-2-12(8-13)17-9-10-4-5-11-7-15(22-14(11)6-10)16-18-20-21-19-16/h1-8,17,23H,9H2,(H,18,19,20,21)
InChIKeyXXZGQSXUBIVRPA-UHFFFAOYSA-N
XLogP3.51
TPSA79.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol 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 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol?
The IUPAC name of 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol (CID 118466629) is 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol.
What is the SMILES notation for 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol?
The canonical SMILES for 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol is Sc1cccc(NCc2ccc3cc(-c4nn[nH]n4)oc3c2)c1.
What is the InChIKey of 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol?
The InChIKey is XXZGQSXUBIVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c23-13-3-1-2-12(8-13)17-9-10-4-5-11-7-15(22-14(11)6-10)16-18-20-21-19-16/h1-8,17,23H,9H2,(H,18,19,20,21).
What are the key properties of 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol?
3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol has a molecular weight of 323.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]benzenethiol is sourced from PubChem (CID 118466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).