3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline

C13H10FN5S — CID 28972796

IUPAC3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
SMILESNc1ccc(Sc2nnnn2-c2ccccc2)c(F)c1
InChIInChI=1S/C13H10FN5S/c14-11-8-9(15)6-7-12(11)20-13-16-17-18-19(13)10-4-2-1-3-5-10/h1-8H,15H2
InChIKeyKNGCYXXFSCPALD-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.53
Rot. Bonds3

About 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline

3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline (PubChem CID 28972796) has the molecular formula C13H10FN5S and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
PubChem CID28972796
Molecular FormulaC13H10FN5S
Molecular Weight287.32 g/mol
Exact Mass287.06
IUPAC Name3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
SMILESNc1ccc(Sc2nnnn2-c2ccccc2)c(F)c1
InChIInChI=1S/C13H10FN5S/c14-11-8-9(15)6-7-12(11)20-13-16-17-18-19(13)10-4-2-1-3-5-10/h1-8H,15H2
InChIKeyKNGCYXXFSCPALD-UHFFFAOYSA-N
XLogP2.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 66078113
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 63081126
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
2-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine
CID 116798178
4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 43519808
3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302821
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline (CID 28972796) is 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline is Nc1ccc(Sc2nnnn2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline?
The InChIKey is KNGCYXXFSCPALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5S/c14-11-8-9(15)6-7-12(11)20-13-16-17-18-19(13)10-4-2-1-3-5-10/h1-8H,15H2.
What are the key properties of 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline?
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline has a molecular weight of 287.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 28972796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).