3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

C14H12FN5S — CID 43303370

IUPAC3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnnn2-c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FN5S/c15-12-8-10(16)6-7-13(12)21-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8H,9,16H2
InChIKeyIMALQHWUXVVPIY-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.68
Rot. Bonds4

About 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303370) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43303370
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC Name3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnnn2-c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FN5S/c15-12-8-10(16)6-7-13(12)21-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8H,9,16H2
InChIKeyIMALQHWUXVVPIY-UHFFFAOYSA-N
XLogP2.68
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline 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-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (CID 43303370) is 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nnnn2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is IMALQHWUXVVPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c15-12-8-10(16)6-7-13(12)21-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8H,9,16H2.
What are the key properties of 3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
3-fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 301.35 g/mol, XLogP of 2.68, 4 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)methylsulfanyl]aniline is sourced from PubChem (CID 43303370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).