3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H17N3O2 — CID 136965374

IUPAC3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(c1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-14-6(9(2,3)4)7-10-8(13)12-11-7/h6H,5H2,1-4H3,(H2,10,11,12,13)
InChIKeyNUQNQAWRKSKUEV-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.22
Rot. Bonds3

About 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965374) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965374
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(c1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-14-6(9(2,3)4)7-10-8(13)12-11-7/h6H,5H2,1-4H3,(H2,10,11,12,13)
InChIKeyNUQNQAWRKSKUEV-UHFFFAOYSA-N
XLogP1.22
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965370
4-amino-2-(1-ethoxy-2,2-dimethylpropyl)-5-methyl-1H-pyrimidin-6-one
CID 136955125
2-(1-ethoxy-2,2-dimethylpropyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 116705759
3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136746239
3-(1-methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965373
5-bromo-2-(1-ethoxy-2,2-dimethylpropyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136997863
2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136983284
2-(1-ethoxy-2,2-dimethylpropyl)-4,4-dimethyl-1H-imidazol-5-one
CID 106953348
2-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydroimidazol-5-one
CID 106951930
3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137266426
3-[(1R)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854708
4,6-dibromo-2-(1-ethoxy-2,2-dimethylpropyl)pyrimidine
CID 116706766

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136965374) is 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is CCOC(c1n[nH]c(=O)[nH]1)C(C)(C)C.
What is the InChIKey of 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NUQNQAWRKSKUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5-14-6(9(2,3)4)7-10-8(13)12-11-7/h6H,5H2,1-4H3,(H2,10,11,12,13).
What are the key properties of 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).