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

C8H16N4O — CID 102655181

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C
InChIInChI=1S/C8H16N4O/c1-5(2)4-6(9)7-10-11-8(13)12(7)3/h5-6H,4,9H2,1-3H3,(H,11,13)/t6-/m0/s1
InChIKeyWYHWUMDUJREDKU-LURJTMIESA-N
MW184.24 g/mol
LogP0.15
Rot. Bonds3

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

3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 102655181) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID102655181
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C
InChIInChI=1S/C8H16N4O/c1-5(2)4-6(9)7-10-11-8(13)12(7)3/h5-6H,4,9H2,1-3H3,(H,11,13)/t6-/m0/s1
InChIKeyWYHWUMDUJREDKU-LURJTMIESA-N
XLogP0.15
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

3-[(1R)-1-aminoethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 124571201
3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655171
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655154
4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one
CID 15790263
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898077
tert-butyl N-[(1R)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 134470223
3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655094
5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one
CID 83856981
5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-amine
CID 61320161

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 102655181) is 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(C)C[C@H](N)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WYHWUMDUJREDKU-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N4O/c1-5(2)4-6(9)7-10-11-8(13)12(7)3/h5-6H,4,9H2,1-3H3,(H,11,13)/t6-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.15, 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-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).