3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one

C7H14N4O — CID 136746239

IUPAC3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@@H](N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O/c1-7(2,3)4(8)5-9-6(12)11-10-5/h4H,8H2,1-3H3,(H2,9,10,11,12)/t4-/m0/s1
InChIKeyQEWPZMJSVYOYNZ-BYPYZUCNSA-N
MW170.22 g/mol
LogP0.14
Rot. Bonds1

About 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136746239) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136746239
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@@H](N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O/c1-7(2,3)4(8)5-9-6(12)11-10-5/h4H,8H2,1-3H3,(H2,9,10,11,12)/t4-/m0/s1
InChIKeyQEWPZMJSVYOYNZ-BYPYZUCNSA-N
XLogP0.14
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965374
3-[(1R)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854708
3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137266426
3-(1-methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965373
ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
CID 66288000
2-(1-amino-2,2-dimethylpropyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63556056
3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 155894463
1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
CID 137262526
3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965370
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 107654787
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050
(1R)-2,2-dimethyl-1-(2H-tetrazol-5-yl)propan-1-amine;hydrochloride
CID 171157465

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136746239) is 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)[C@@H](N)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QEWPZMJSVYOYNZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H14N4O/c1-7(2,3)4(8)5-9-6(12)11-10-5/h4H,8H2,1-3H3,(H2,9,10,11,12)/t4-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of 0.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136746239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).