N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine

C14H19FN4S — CID 66193179

IUPACN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSc2ccccc2F)nn1
InChIInChI=1S/C14H19FN4S/c1-11(2)16-9-12-10-19(18-17-12)7-8-20-14-6-4-3-5-13(14)15/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyAIPMUEGRFKJXSA-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.71
Rot. Bonds7

About N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66193179) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66193179
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSc2ccccc2F)nn1
InChIInChI=1S/C14H19FN4S/c1-11(2)16-9-12-10-19(18-17-12)7-8-20-14-6-4-3-5-13(14)15/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyAIPMUEGRFKJXSA-UHFFFAOYSA-N
XLogP2.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66194045
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 116628018
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975
N-[[1-[2-(2,3-difluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63037162
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
N-ethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
CID 62423786
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
N-[[1-(2-pyridin-4-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66192988
N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66194730
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
CID 81351583
N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 83231400

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine (CID 66193179) is N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCSc2ccccc2F)nn1.
What is the InChIKey of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is AIPMUEGRFKJXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-11(2)16-9-12-10-19(18-17-12)7-8-20-14-6-4-3-5-13(14)15/h3-6,10-11,16H,7-9H2,1-2H3.
What are the key properties of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 294.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66193179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).