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

C11H13FN4S — CID 55015276

IUPAC2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nc(SC(CN)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-2-4-9(12)5-3-8/h2-5,10H,6,13H2,1H3,(H,14,15,16)
InChIKeyFBCPSAINQBKYOH-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.04
Rot. Bonds4

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

2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 55015276) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID55015276
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nc(SC(CN)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-2-4-9(12)5-3-8/h2-5,10H,6,13H2,1H3,(H,14,15,16)
InChIKeyFBCPSAINQBKYOH-UHFFFAOYSA-N
XLogP2.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
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-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
CID 851522
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 55015276) is 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1nc(SC(CN)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is FBCPSAINQBKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-2-4-9(12)5-3-8/h2-5,10H,6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 55015276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).