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

C11H22N4O — CID 102655149

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-4-6-7-15-10(13-14-11(15)16)9(12)8(3)5-2/h8-9H,4-7,12H2,1-3H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyILMKQKUEBBSWSA-IUCAKERBSA-N
MW226.32 g/mol
LogP1.42
Rot. Bonds6

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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102655149) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID102655149
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-4-6-7-15-10(13-14-11(15)16)9(12)8(3)5-2/h8-9H,4-7,12H2,1-3H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyILMKQKUEBBSWSA-IUCAKERBSA-N
XLogP1.42
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.42
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-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one (CID 102655149) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is ILMKQKUEBBSWSA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N4O/c1-4-6-7-15-10(13-14-11(15)16)9(12)8(3)5-2/h8-9H,4-7,12H2,1-3H3,(H,14,16)/t8-,9-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.42, 6 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-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).