3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one

C13H18N4O — CID 50965452

IUPAC3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](c1ccccc1)n1c(CCN)n[nH]c1=O
InChIInChI=1S/C13H18N4O/c1-2-11(10-6-4-3-5-7-10)17-12(8-9-14)15-16-13(17)18/h3-7,11H,2,8-9,14H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyHACCUAIJHAUQDU-NSHDSACASA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds5

About 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one

3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one (PubChem CID 50965452) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
PubChem CID50965452
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](c1ccccc1)n1c(CCN)n[nH]c1=O
InChIInChI=1S/C13H18N4O/c1-2-11(10-6-4-3-5-7-10)17-12(8-9-14)15-16-13(17)18/h3-7,11H,2,8-9,14H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyHACCUAIJHAUQDU-NSHDSACASA-N
XLogP1.07
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one (CID 50965452) is 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one is CC[C@@H](c1ccccc1)n1c(CCN)n[nH]c1=O.
What is the InChIKey of 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HACCUAIJHAUQDU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-11(10-6-4-3-5-7-10)17-12(8-9-14)15-16-13(17)18/h3-7,11H,2,8-9,14H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50965452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).