2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride

C13H19ClN4OS — CID 154908685

IUPAC2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCC(O)c1ccccc1
InChIInChI=1S/C13H18N4OS.ClH/c1-17-12(7-8-14)15-16-13(17)19-9-11(18)10-5-3-2-4-6-10;/h2-6,11,18H,7-9,14H2,1H3;1H
InChIKeyMNLPQAMOBOJFGL-UHFFFAOYSA-N
MW314.84 g/mol
LogP1.56
Rot. Bonds6

About 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride

2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride (PubChem CID 154908685) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
PubChem CID154908685
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCC(O)c1ccccc1
InChIInChI=1S/C13H18N4OS.ClH/c1-17-12(7-8-14)15-16-13(17)19-9-11(18)10-5-3-2-4-6-10;/h2-6,11,18H,7-9,14H2,1H3;1H
InChIKeyMNLPQAMOBOJFGL-UHFFFAOYSA-N
XLogP1.56
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2812942
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
CID 154904525
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
CID 154907589
acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 154904355
2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154905604
2-amino-1-phenylethanol;ethane
CID 91425169

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride?
The IUPAC name of 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride (CID 154908685) is 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride.
What is the SMILES notation for 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride?
The canonical SMILES for 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride is Cl.Cn1c(CCN)nnc1SCC(O)c1ccccc1.
What is the InChIKey of 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride?
The InChIKey is MNLPQAMOBOJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS.ClH/c1-17-12(7-8-14)15-16-13(17)19-9-11(18)10-5-3-2-4-6-10;/h2-6,11,18H,7-9,14H2,1H3;1H.
What are the key properties of 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride?
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride has a molecular weight of 314.84 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride is sourced from PubChem (CID 154908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).