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

C8H8FN5S — CID 28972768

IUPAC3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCn1nnnc1Sc1ccc(N)cc1F
InChIInChI=1S/C8H8FN5S/c1-14-8(11-12-13-14)15-7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3
InChIKeySZGIEHHYVIAZQO-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.08
Rot. Bonds2

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

3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline (PubChem CID 28972768) has the molecular formula C8H8FN5S and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline
PubChem CID28972768
Molecular FormulaC8H8FN5S
Molecular Weight225.25 g/mol
Exact Mass225.05
IUPAC Name3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCn1nnnc1Sc1ccc(N)cc1F
InChIInChI=1S/C8H8FN5S/c1-14-8(11-12-13-14)15-7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3
InChIKeySZGIEHHYVIAZQO-UHFFFAOYSA-N
XLogP1.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.08
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 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline (CID 28972768) is 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline is Cn1nnnc1Sc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline?
The InChIKey is SZGIEHHYVIAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN5S/c1-14-8(11-12-13-14)15-7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3.
What are the key properties of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline?
3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline has a molecular weight of 225.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 28972768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).