3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one

C14H20N4O — CID 107654787

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H20N4O/c1-14(2,3)11(15)12-16-17-13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyYMXYNKSBWUXGEY-LLVKDONJSA-N
MW260.34 g/mol
LogP1.67
Rot. Bonds3

About 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one (PubChem CID 107654787) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one
PubChem CID107654787
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H20N4O/c1-14(2,3)11(15)12-16-17-13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyYMXYNKSBWUXGEY-LLVKDONJSA-N
XLogP1.67
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one (CID 107654787) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one is CC(C)(C)[C@H](N)c1n[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one?
The InChIKey is YMXYNKSBWUXGEY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,3)11(15)12-16-17-13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,17,19)/t11-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107654787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).