2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline

C13H16FN5OS — CID 63594402

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F
InChIInChI=1S/C13H16FN5OS/c1-2-5-20-11-7-12(10(15)6-9(11)14)21-13-16-17-18-19(13)8-3-4-8/h6-8H,2-5,15H2,1H3
InChIKeyZENILNNVISFVSS-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.67
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline (PubChem CID 63594402) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline
PubChem CID63594402
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F
InChIInChI=1S/C13H16FN5OS/c1-2-5-20-11-7-12(10(15)6-9(11)14)21-13-16-17-18-19(13)8-3-4-8/h6-8H,2-5,15H2,1H3
InChIKeyZENILNNVISFVSS-UHFFFAOYSA-N
XLogP2.67
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline 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 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline (CID 63594402) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline is CCCOc1cc(Sc2nnnn2C2CC2)c(N)cc1F.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The InChIKey is ZENILNNVISFVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-2-5-20-11-7-12(10(15)6-9(11)14)21-13-16-17-18-19(13)8-3-4-8/h6-8H,2-5,15H2,1H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline has a molecular weight of 309.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).