4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline

C10H10FN5S — CID 28972790

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C10H10FN5S/c11-8-5-6(12)1-4-9(8)17-10-13-14-15-16(10)7-2-3-7/h1,4-5,7H,2-3,12H2
InChIKeyIRYSKBOEVFWBOM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.88
Rot. Bonds3

About 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline (PubChem CID 28972790) has the molecular formula C10H10FN5S and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline
PubChem CID28972790
Molecular FormulaC10H10FN5S
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C10H10FN5S/c11-8-5-6(12)1-4-9(8)17-10-13-14-15-16(10)7-2-3-7/h1,4-5,7H,2-3,12H2
InChIKeyIRYSKBOEVFWBOM-UHFFFAOYSA-N
XLogP1.88
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline 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 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline (CID 28972790) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline is Nc1ccc(Sc2nnnn2C2CC2)c(F)c1.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The InChIKey is IRYSKBOEVFWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5S/c11-8-5-6(12)1-4-9(8)17-10-13-14-15-16(10)7-2-3-7/h1,4-5,7H,2-3,12H2.
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline is sourced from PubChem (CID 28972790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).