5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline

C13H9ClFN5S — CID 66078113

IUPAC5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
SMILESNc1cc(Cl)c(F)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9ClFN5S/c14-9-6-11(16)12(7-10(9)15)21-13-17-18-19-20(13)8-4-2-1-3-5-8/h1-7H,16H2
InChIKeyODOCDLLRVVGBMB-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.19
Rot. Bonds3

About 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline

5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline (PubChem CID 66078113) has the molecular formula C13H9ClFN5S and a molecular weight of 321.77 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
PubChem CID66078113
Molecular FormulaC13H9ClFN5S
Molecular Weight321.77 g/mol
Exact Mass321.03
IUPAC Name5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
SMILESNc1cc(Cl)c(F)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9ClFN5S/c14-9-6-11(16)12(7-10(9)15)21-13-17-18-19-20(13)8-4-2-1-3-5-8/h1-7H,16H2
InChIKeyODOCDLLRVVGBMB-UHFFFAOYSA-N
XLogP3.19
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline (CID 66078113) is 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline is Nc1cc(Cl)c(F)cc1Sc1nnnn1-c1ccccc1.
What is the InChIKey of 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline?
The InChIKey is ODOCDLLRVVGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5S/c14-9-6-11(16)12(7-10(9)15)21-13-17-18-19-20(13)8-4-2-1-3-5-8/h1-7H,16H2.
What are the key properties of 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline?
5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline has a molecular weight of 321.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 66078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).