2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol

C13H18N4O — CID 81351583

IUPAC2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
SMILESC[C@H](NCc1cn(CCO)nn1)c1ccccc1
InChIInChI=1S/C13H18N4O/c1-11(12-5-3-2-4-6-12)14-9-13-10-17(7-8-18)16-15-13/h2-6,10-11,14,18H,7-9H2,1H3/t11-/m0/s1
InChIKeyLHNJAIFHAGLWAX-NSHDSACASA-N
MW246.31 g/mol
LogP1.12
Rot. Bonds6

About 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol

2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol (PubChem CID 81351583) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
PubChem CID81351583
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
SMILESC[C@H](NCc1cn(CCO)nn1)c1ccccc1
InChIInChI=1S/C13H18N4O/c1-11(12-5-3-2-4-6-12)14-9-13-10-17(7-8-18)16-15-13/h2-6,10-11,14,18H,7-9H2,1H3/t11-/m0/s1
InChIKeyLHNJAIFHAGLWAX-NSHDSACASA-N
XLogP1.12
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[[1-(4-methylphenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66268295
2-[4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81363740
2-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81371367
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
3-[4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81405616
3-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81348534
3-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81367670
3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81372814
2-[4-[[1-(2,5-difluorophenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66270552
3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81379401
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol (CID 81351583) is 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol is C[C@H](NCc1cn(CCO)nn1)c1ccccc1.
What is the InChIKey of 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol?
The InChIKey is LHNJAIFHAGLWAX-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O/c1-11(12-5-3-2-4-6-12)14-9-13-10-17(7-8-18)16-15-13/h2-6,10-11,14,18H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol?
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol has a molecular weight of 246.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 81351583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).