2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine

C11H12F3N5S — CID 64620794

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCn1nnnc1SCC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N5S/c1-19-10(16-17-18-19)20-6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5,9H,6,15H2,1H3
InChIKeyRJJGDXGTOTZIDE-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.02
Rot. Bonds4

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine

2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 64620794) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID64620794
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCn1nnnc1SCC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N5S/c1-19-10(16-17-18-19)20-6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5,9H,6,15H2,1H3
InChIKeyRJJGDXGTOTZIDE-UHFFFAOYSA-N
XLogP2.02
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
2-(4-methylphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64619482
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
3,3-dimethyl-1-(1-methyltetrazol-5-yl)sulfanylbutan-2-amine
CID 64620404
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64631082
1-[3-(trifluoromethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105141485
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524669
2-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 112727320
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
CID 157111853

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 64620794) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine is Cn1nnnc1SCC(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is RJJGDXGTOTZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c1-19-10(16-17-18-19)20-6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5,9H,6,15H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 303.31 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-methyltetrazol-5-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 64620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).