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

C10H11FN4S — CID 100516817

IUPAC2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESNCCSc1n[nH]c(-c2ccc(F)cc2)n1
InChIInChI=1S/C10H11FN4S/c11-8-3-1-7(2-4-8)9-13-10(15-14-9)16-6-5-12/h1-4H,5-6,12H2,(H,13,14,15)
InChIKeyUFSVILNROTVHKL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.66
Rot. Bonds4

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

2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine (PubChem CID 100516817) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
PubChem CID100516817
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESNCCSc1n[nH]c(-c2ccc(F)cc2)n1
InChIInChI=1S/C10H11FN4S/c11-8-3-1-7(2-4-8)9-13-10(15-14-9)16-6-5-12/h1-4H,5-6,12H2,(H,13,14,15)
InChIKeyUFSVILNROTVHKL-UHFFFAOYSA-N
XLogP1.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 7538378
2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol
CID 71999548
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 35989150
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
5-(4-fluorophenyl)-1H-1,2,4-triazol-3-amine;hydrochloride
CID 2858656
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine (CID 100516817) is 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine is NCCSc1n[nH]c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The InChIKey is UFSVILNROTVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c11-8-3-1-7(2-4-8)9-13-10(15-14-9)16-6-5-12/h1-4H,5-6,12H2,(H,13,14,15).
What are the key properties of 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine has a molecular weight of 238.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 100516817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).