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'}

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Related Compounds

1-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-2-(3,4,5-trichlorophenyl)hydrazine
CID 118452587
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
3-(benzylamino)benzenethiol
CID 146183965
3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 118452492
5-[6-[2-(3-bromo-5-fluoro-4-methoxyphenyl)ethyl]-1-benzofuran-2-yl]-2H-tetrazole
CID 159473295
N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
CID 118452488
N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 66474413
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
CID 118452651
4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline
CID 118452474
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline
CID 118460914

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).