(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine

C12H16N4 — CID 79033159

IUPAC(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-9-16(2)15-14-12/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1
InChIKeyDGTWMIRYNKTNIY-JTQLQIEISA-N
MW216.29 g/mol
LogP1.67
Rot. Bonds4

About (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine

(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine (PubChem CID 79033159) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
PubChem CID79033159
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-9-16(2)15-14-12/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1
InChIKeyDGTWMIRYNKTNIY-JTQLQIEISA-N
XLogP1.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62756861
N-[(1-methyltriazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 62755644
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
CID 81351583
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 62757202
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
1-(2,4-dimethylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755447
N-methyl-2-(1-methyltriazol-4-yl)-1-phenylethanamine
CID 107048557
N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
CID 62756845
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
CID 115880292

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine (CID 79033159) is (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine is C[C@H](NCc1cn(C)nn1)c1ccccc1.
What is the InChIKey of (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine?
The InChIKey is DGTWMIRYNKTNIY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-9-16(2)15-14-12/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine?
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 79033159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).