2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine

C12H16N4 — CID 95223429

IUPAC2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@@H](c1ccccc1)n1cnnc1CCN
InChIInChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)16-9-14-15-12(16)7-8-13/h2-6,9-10H,7-8,13H2,1H3/t10-/m0/s1
InChIKeySCKSRWJAHQJRTP-JTQLQIEISA-N
MW216.29 g/mol
LogP1.39
Rot. Bonds4

About 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine

2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 95223429) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID95223429
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@@H](c1ccccc1)n1cnnc1CCN
InChIInChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)16-9-14-15-12(16)7-8-13/h2-6,9-10H,7-8,13H2,1H3/t10-/m0/s1
InChIKeySCKSRWJAHQJRTP-JTQLQIEISA-N
XLogP1.39
TPSA56.73 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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine (CID 95223429) is 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine is C[C@@H](c1ccccc1)n1cnnc1CCN.
What is the InChIKey of 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is SCKSRWJAHQJRTP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)16-9-14-15-12(16)7-8-13/h2-6,9-10H,7-8,13H2,1H3/t10-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine?
2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 95223429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).