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

C9H18N4O — CID 102655160

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1CC
InChIInChI=1S/C9H18N4O/c1-4-6(3)7(10)8-11-12-9(14)13(8)5-2/h6-7H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-/m0/s1
InChIKeyHQGBXEDVQNLALL-BQBZGAKWSA-N
MW198.27 g/mol
LogP0.64
Rot. Bonds4

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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 102655160) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID102655160
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1CC
InChIInChI=1S/C9H18N4O/c1-4-6(3)7(10)8-11-12-9(14)13(8)5-2/h6-7H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-/m0/s1
InChIKeyHQGBXEDVQNLALL-BQBZGAKWSA-N
XLogP0.64
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 102655160) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one is CC[C@H](C)[C@H](N)c1n[nH]c(=O)n1CC.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is HQGBXEDVQNLALL-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N4O/c1-4-6(3)7(10)8-11-12-9(14)13(8)5-2/h6-7H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).