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

C11H20N4O2 — CID 102655140

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H20N4O2/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-4-5-17-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,8?,9-/m0/s1
InChIKeyCNMSGZSNUAZTBI-SMOXQLQSSA-N
MW240.31 g/mol
LogP0.58
Rot. Bonds4

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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655140) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655140
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H20N4O2/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-4-5-17-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,8?,9-/m0/s1
InChIKeyCNMSGZSNUAZTBI-SMOXQLQSSA-N
XLogP0.58
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[(2S,3R)-3-methyloxolan-2-yl]-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 75525014
4-(oxolan-3-yl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479890
4-(oxolan-3-yl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480284
3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81480457
3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81480853
3-(2-aminopropan-2-yl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481767
3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481774
3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481889
3-(1-aminocyclopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481906
4-(oxolan-3-yl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81487839
4-(oxolan-3-yl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
CID 81487917
3-(1-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102654930

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655140) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is CC[C@H](C)[C@H](N)c1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is CNMSGZSNUAZTBI-SMOXQLQSSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-7(2)9(12)10-13-14-11(16)15(10)8-4-5-17-6-8/h7-9H,3-6,12H2,1-2H3,(H,14,16)/t7-,8?,9-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 240.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).