N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine

C13H15BrFN5S — CID 79697402

IUPACN-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
SMILESFc1cc(Br)cc(CSc2nnnn2CCNC2CC2)c1
InChIInChI=1S/C13H15BrFN5S/c14-10-5-9(6-11(15)7-10)8-21-13-17-18-19-20(13)4-3-16-12-1-2-12/h5-7,12,16H,1-4,8H2
InChIKeyTXNKHKXFDWBFSC-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.62
Rot. Bonds7

About N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine

N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine (PubChem CID 79697402) has the molecular formula C13H15BrFN5S and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
PubChem CID79697402
Molecular FormulaC13H15BrFN5S
Molecular Weight372.27 g/mol
Exact Mass371.02
IUPAC NameN-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
SMILESFc1cc(Br)cc(CSc2nnnn2CCNC2CC2)c1
InChIInChI=1S/C13H15BrFN5S/c14-10-5-9(6-11(15)7-10)8-21-13-17-18-19-20(13)4-3-16-12-1-2-12/h5-7,12,16H,1-4,8H2
InChIKeyTXNKHKXFDWBFSC-UHFFFAOYSA-N
XLogP2.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine (CID 79697402) is N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine is Fc1cc(Br)cc(CSc2nnnn2CCNC2CC2)c1.
What is the InChIKey of N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The InChIKey is TXNKHKXFDWBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5S/c14-10-5-9(6-11(15)7-10)8-21-13-17-18-19-20(13)4-3-16-12-1-2-12/h5-7,12,16H,1-4,8H2.
What are the key properties of N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine has a molecular weight of 372.27 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 79697402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).