1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

C13H17FN4S — CID 55019092

IUPAC1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1n[nH]c(C)n1)c1ccccc1F
InChIInChI=1S/C13H17FN4S/c1-3-11(15)12(9-6-4-5-7-10(9)14)19-13-16-8(2)17-18-13/h4-7,11-12H,3,15H2,1-2H3,(H,16,17,18)
InChIKeyCOXMPHVIJCRHLT-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.82
Rot. Bonds5

About 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (PubChem CID 55019092) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
PubChem CID55019092
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1n[nH]c(C)n1)c1ccccc1F
InChIInChI=1S/C13H17FN4S/c1-3-11(15)12(9-6-4-5-7-10(9)14)19-13-16-8(2)17-18-13/h4-7,11-12H,3,15H2,1-2H3,(H,16,17,18)
InChIKeyCOXMPHVIJCRHLT-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
(1S)-1-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propan-1-amine
CID 9926151
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
4-Benzyl-1-[3-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperidine
CID 12045494
4-Benzyl-1-[2-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-piperidine
CID 44366109
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-[(4-fluorobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
CID 724565
3-ethyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazole
CID 731924

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The IUPAC name of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (CID 55019092) is 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is CCC(N)C(Sc1n[nH]c(C)n1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The InChIKey is COXMPHVIJCRHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-11(15)12(9-6-4-5-7-10(9)14)19-13-16-8(2)17-18-13/h4-7,11-12H,3,15H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 55019092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).