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

C13H24N4O — CID 102655163

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-3-9(2)11(14)12-15-16-13(18)17(12)10-7-5-4-6-8-10/h9-11H,3-8,14H2,1-2H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyWGFOUHRWMKNKDR-ONGXEEELSA-N
MW252.36 g/mol
LogP2.12
Rot. Bonds4

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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one (PubChem CID 102655163) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
PubChem CID102655163
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-3-9(2)11(14)12-15-16-13(18)17(12)10-7-5-4-6-8-10/h9-11H,3-8,14H2,1-2H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyWGFOUHRWMKNKDR-ONGXEEELSA-N
XLogP2.12
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.12
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-cyclohexyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one (CID 102655163) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one is CC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCCCC1.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one?
The InChIKey is WGFOUHRWMKNKDR-ONGXEEELSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-9(2)11(14)12-15-16-13(18)17(12)10-7-5-4-6-8-10/h9-11H,3-8,14H2,1-2H3,(H,16,18)/t9-,11-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one has a molecular weight of 252.36 g/mol, XLogP of 2.12, 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-cyclohexyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).