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

C9H6FN5S — CID 43657532

IUPAC3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C9H6FN5S/c1-15-9(12-13-14-15)16-8-3-2-6(5-11)4-7(8)10/h2-4H,1H3
InChIKeyHDESQHJNEHYEDP-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.37
Rot. Bonds2

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

3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 43657532) has the molecular formula C9H6FN5S and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID43657532
Molecular FormulaC9H6FN5S
Molecular Weight235.25 g/mol
Exact Mass235.03
IUPAC Name3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C9H6FN5S/c1-15-9(12-13-14-15)16-8-3-2-6(5-11)4-7(8)10/h2-4H,1H3
InChIKeyHDESQHJNEHYEDP-UHFFFAOYSA-N
XLogP1.37
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile 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-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (CID 43657532) is 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is Cn1nnnc1Sc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is HDESQHJNEHYEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5S/c1-15-9(12-13-14-15)16-8-3-2-6(5-11)4-7(8)10/h2-4H,1H3.
What are the key properties of 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 43657532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).