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

C8H16N4O — CID 102655060

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c([C@@H](N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-8(2,3)5(9)6-10-11-7(13)12(6)4/h5H,9H2,1-4H3,(H,11,13)/t5-/m1/s1
InChIKeyQALFWNMSODIUSO-RXMQYKEDSA-N
MW184.24 g/mol
LogP0.15
Rot. Bonds1

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

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 102655060) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID102655060
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c([C@@H](N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-8(2,3)5(9)6-10-11-7(13)12(6)4/h5H,9H2,1-4H3,(H,11,13)/t5-/m1/s1
InChIKeyQALFWNMSODIUSO-RXMQYKEDSA-N
XLogP0.15
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.15
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-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 102655060) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c([C@@H](N)C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QALFWNMSODIUSO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H16N4O/c1-8(2,3)5(9)6-10-11-7(13)12(6)4/h5H,9H2,1-4H3,(H,11,13)/t5-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.15, 1 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).