1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

C9H15F3N4S — CID 170770639

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNC(CCSCCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4S/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2,(H,14,15,16)
InChIKeyFGBVFVZOXRKFHV-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.27
Rot. Bonds7

About 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (PubChem CID 170770639) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
PubChem CID170770639
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNC(CCSCCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4S/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2,(H,14,15,16)
InChIKeyFGBVFVZOXRKFHV-UHFFFAOYSA-N
XLogP2.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770668
(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
CID 174246184
N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
CID 176903826
2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine
CID 177218849
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65363011
2,2,2-trifluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-amine
CID 66467496
4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 103943299
[4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butyl]hydrazine
CID 105230316
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359697
3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]thiomorpholine
CID 105500078
5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
CID 115516963
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (CID 170770639) is 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is NC(CCSCCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The InChIKey is FGBVFVZOXRKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2,(H,14,15,16).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine has a molecular weight of 268.31 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is sourced from PubChem (CID 170770639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).