3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C5H10N4O — CID 137266426

IUPAC3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN[C@@H](C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H10N4O/c1-3(6-2)4-7-5(10)9-8-4/h3,6H,1-2H3,(H2,7,8,9,10)/t3-/m0/s1
InChIKeyVGMDUKBXONTBJM-VKHMYHEASA-N
MW142.16 g/mol
LogP-0.62
Rot. Bonds2

About 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137266426) has the molecular formula C5H10N4O and a molecular weight of 142.16 g/mol. Its IUPAC name is 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137266426
Molecular FormulaC5H10N4O
Molecular Weight142.16 g/mol
Exact Mass142.09
IUPAC Name3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN[C@@H](C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H10N4O/c1-3(6-2)4-7-5(10)9-8-4/h3,6H,1-2H3,(H2,7,8,9,10)/t3-/m0/s1
InChIKeyVGMDUKBXONTBJM-VKHMYHEASA-N
XLogP-0.62
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137266426) is 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is CN[C@@H](C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VGMDUKBXONTBJM-VKHMYHEASA-N. The full InChI is InChI=1S/C5H10N4O/c1-3(6-2)4-7-5(10)9-8-4/h3,6H,1-2H3,(H2,7,8,9,10)/t3-/m0/s1.
What are the key properties of 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 142.16 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137266426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).