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

C11H20N4O — CID 102655156

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCC1
InChIInChI=1S/C11H20N4O/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-5-4-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,9-/m0/s1
InChIKeySDPZMMKXAAVDFJ-CBAPKCEASA-N
MW224.31 g/mol
LogP1.34
Rot. Bonds4

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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one (PubChem CID 102655156) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one
PubChem CID102655156
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCC1
InChIInChI=1S/C11H20N4O/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-5-4-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,9-/m0/s1
InChIKeySDPZMMKXAAVDFJ-CBAPKCEASA-N
XLogP1.34
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.34
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-cyclobutyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one (CID 102655156) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one is CC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCC1.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one?
The InChIKey is SDPZMMKXAAVDFJ-CBAPKCEASA-N. The full InChI is InChI=1S/C11H20N4O/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-5-4-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,9-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclobutyl-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 1.34, 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-cyclobutyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).