2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline

C11H12FN5S — CID 43304016

IUPAC2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nnnn1C1CC1
InChIInChI=1S/C11H12FN5S/c12-7-1-4-10(9(13)5-7)18-6-11-14-15-16-17(11)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeySYQGXJIYSMHFAU-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.02
Rot. Bonds4

About 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline

2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43304016) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID43304016
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nnnn1C1CC1
InChIInChI=1S/C11H12FN5S/c12-7-1-4-10(9(13)5-7)18-6-11-14-15-16-17(11)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeySYQGXJIYSMHFAU-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 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline (CID 43304016) is 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline is Nc1cc(F)ccc1SCc1nnnn1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is SYQGXJIYSMHFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c12-7-1-4-10(9(13)5-7)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 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-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 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).