2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine

C15H17F3N4S — CID 126440508

IUPAC2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(SCC[C@@H]2CC2(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C15H17F3N4S/c16-11-1-3-12(4-2-11)22-13(5-7-19)20-21-14(22)23-8-6-10-9-15(10,17)18/h1-4,10H,5-9,19H2/t10-/m1/s1
InChIKeyFNQMITQPQVZDJX-SNVBAGLBSA-N
MW342.39 g/mol
LogP3.05
Rot. Bonds7

About 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine

2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 126440508) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID126440508
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(SCC[C@@H]2CC2(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C15H17F3N4S/c16-11-1-3-12(4-2-11)22-13(5-7-19)20-21-14(22)23-8-6-10-9-15(10,17)18/h1-4,10H,5-9,19H2/t10-/m1/s1
InChIKeyFNQMITQPQVZDJX-SNVBAGLBSA-N
XLogP3.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine with MolForge

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Related Compounds

3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 121495404
2-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126449868
(2R)-3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154905595
2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 121499183
1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126434108
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
CID 2536216
6-[[4-(4-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78355549
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine (CID 126440508) is 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine is NCCc1nnc(SCC[C@@H]2CC2(F)F)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is FNQMITQPQVZDJX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F3N4S/c16-11-1-3-12(4-2-11)22-13(5-7-19)20-21-14(22)23-8-6-10-9-15(10,17)18/h1-4,10H,5-9,19H2/t10-/m1/s1.
What are the key properties of 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine?
2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 342.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 126440508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).