(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine

C12H16N4O — CID 165452487

IUPAC(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
SMILESCOC[C@@H](N)c1cnnn1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-17-9-11(13)12-7-14-15-16(12)8-10-5-3-2-4-6-10/h2-7,11H,8-9,13H2,1H3/t11-/m1/s1
InChIKeyWUMFPWBXKAXWIF-LLVKDONJSA-N
MW232.29 g/mol
LogP0.97
Rot. Bonds5

About (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine

(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine (PubChem CID 165452487) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine.

Molecular Properties

Compound Name(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
PubChem CID165452487
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
SMILESCOC[C@@H](N)c1cnnn1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-17-9-11(13)12-7-14-15-16(12)8-10-5-3-2-4-6-10/h2-7,11H,8-9,13H2,1H3/t11-/m1/s1
InChIKeyWUMFPWBXKAXWIF-LLVKDONJSA-N
XLogP0.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine?
The IUPAC name of (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine (CID 165452487) is (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine.
What is the SMILES notation for (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine?
The canonical SMILES for (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine is COC[C@@H](N)c1cnnn1Cc1ccccc1.
What is the InChIKey of (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine?
The InChIKey is WUMFPWBXKAXWIF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-9-11(13)12-7-14-15-16(12)8-10-5-3-2-4-6-10/h2-7,11H,8-9,13H2,1H3/t11-/m1/s1.
What are the key properties of (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine?
(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine has a molecular weight of 232.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine is sourced from PubChem (CID 165452487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).