N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C11H15ClFN5S — CID 2997144

IUPACN-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccccc1F
InChIInChI=1S/C11H14FN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-4-2-3-5-10(9)12;/h2-5,13H,6-8H2,1H3;1H
InChIKeyWMEMRLQKTKJLQW-UHFFFAOYSA-N
MW303.79 g/mol
LogP1.65
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2997144) has the molecular formula C11H15ClFN5S and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2997144
Molecular FormulaC11H15ClFN5S
Molecular Weight303.79 g/mol
Exact Mass303.07
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccccc1F
InChIInChI=1S/C11H14FN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-4-2-3-5-10(9)12;/h2-5,13H,6-8H2,1H3;1H
InChIKeyWMEMRLQKTKJLQW-UHFFFAOYSA-N
XLogP1.65
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-methyltetrazol-5-amine
CID 4725597
N-(2-fluorobenzyl)-1-propyl-1H-tetrazol-5-amine
CID 4725628
N-(4-ethylbenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2966768
N-(4-chlorobenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2976228
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(naphthalen-1-ylmethyl)ethanamine hydrochloride
CID 2997076
N-Benzyl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212943
N-(4-fluorobenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4717875
N-(2-((1-methyl-1H-tetrazol-5-yl)thio)ethyl)-3-phenylprop-2-yn-1-amine hydrochloride
CID 2978940
N-Benzyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649791
N-(2-methylbenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4719587
N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485929
(E)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine
CID 1817779

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2997144) is N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is WMEMRLQKTKJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5S.ClH/c1-17-11(14-15-16-17)18-7-6-13-8-9-4-2-3-5-10(9)12;/h2-5,13H,6-8H2,1H3;1H.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2997144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).