4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine

C6H9F3N4S — CID 43753406

IUPAC4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
SMILESNCCC(Sc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4(1-2-10)14-5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13)
InChIKeyMXENJLASIIGCPI-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.18
Rot. Bonds4

About 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine

4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine (PubChem CID 43753406) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
PubChem CID43753406
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
SMILESNCCC(Sc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4(1-2-10)14-5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13)
InChIKeyMXENJLASIIGCPI-UHFFFAOYSA-N
XLogP1.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
2-amino-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-1-ol
CID 64806354
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
CID 64704632
4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
CID 43753407
[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 43528826
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
CID 107781113
3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753414
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 63404842
[6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-yl]methanamine
CID 130551424
1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
CID 107524497
(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 713272

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine (CID 43753406) is 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine is NCCC(Sc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The InChIKey is MXENJLASIIGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)4(1-2-10)14-5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13).
What are the key properties of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine has a molecular weight of 226.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 43753406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).