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

C12H14FN5S — CID 28972788

IUPAC4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2nnnn2C2CCCC2)c(F)c1
InChIInChI=1S/C12H14FN5S/c13-10-7-8(14)5-6-11(10)19-12-15-16-17-18(12)9-3-1-2-4-9/h5-7,9H,1-4,14H2
InChIKeyHIAHFHYVCTVLMQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.66
Rot. Bonds3

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

4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline (PubChem CID 28972788) has the molecular formula C12H14FN5S and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline.

Molecular Properties

Compound Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline
PubChem CID28972788
Molecular FormulaC12H14FN5S
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2nnnn2C2CCCC2)c(F)c1
InChIInChI=1S/C12H14FN5S/c13-10-7-8(14)5-6-11(10)19-12-15-16-17-18(12)9-3-1-2-4-9/h5-7,9H,1-4,14H2
InChIKeyHIAHFHYVCTVLMQ-UHFFFAOYSA-N
XLogP2.66
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.66
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 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline (CID 28972788) is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline.
What is the SMILES notation for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The canonical SMILES for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline is Nc1ccc(Sc2nnnn2C2CCCC2)c(F)c1.
What is the InChIKey of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
The InChIKey is HIAHFHYVCTVLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5S/c13-10-7-8(14)5-6-11(10)19-12-15-16-17-18(12)9-3-1-2-4-9/h5-7,9H,1-4,14H2.
What are the key properties of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline?
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline is sourced from PubChem (CID 28972788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).