4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline

C11H12FN5S — CID 43303467

IUPAC4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C11H12FN5S/c12-9-5-7(13)1-4-10(9)18-6-11-14-15-16-17(11)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeyNVBBPWVLLNPMFP-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.02
Rot. Bonds4

About 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline

4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303467) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303467
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C11H12FN5S/c12-9-5-7(13)1-4-10(9)18-6-11-14-15-16-17(11)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeyNVBBPWVLLNPMFP-UHFFFAOYSA-N
XLogP2.02
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.02
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-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline (CID 43303467) is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2nnnn2C2CC2)c(F)c1.
What is the InChIKey of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is NVBBPWVLLNPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c12-9-5-7(13)1-4-10(9)18-6-11-14-15-16-17(11)8-2-3-8/h1,4-5,8H,2-3,6,13H2.
What are the key properties of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline?
4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 265.32 g/mol, XLogP of 2.02, 4 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)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).