2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C5H9N3O2 — CID 175708567

IUPAC2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILES[2H]n1nc(CO)n(CC)c1=O
InChIInChI=1S/C5H9N3O2/c1-2-8-4(3-9)6-7-5(8)10/h9H,2-3H2,1H3,(H,7,10)/i/hD
InChIKeyNZWUBAGKLOTTJT-DYCDLGHISA-N
MW144.15 g/mol
LogP-0.92
Rot. Bonds2

About 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 175708567) has the molecular formula C5H9N3O2 and a molecular weight of 144.15 g/mol. Its IUPAC name is 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID175708567
Molecular FormulaC5H9N3O2
Molecular Weight144.15 g/mol
Exact Mass144.08
IUPAC Name2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILES[2H]n1nc(CO)n(CC)c1=O
InChIInChI=1S/C5H9N3O2/c1-2-8-4(3-9)6-7-5(8)10/h9H,2-3H2,1H3,(H,7,10)/i/hD
InChIKeyNZWUBAGKLOTTJT-DYCDLGHISA-N
XLogP-0.92
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 389497
5-(Hydroxymethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 57927640
3-(methoxymethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 68235624
3-(fluoromethyl)-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 154642263
4-Ethyl-5-methoxymethyl-2,4-dihydro[1,2,4]triazol-3-one
CID 57927262
5-(Hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 58333282
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296989
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
3-ethoxy-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 69801552
(4-Ethyl-1,5-dihydro-1,2,4-triazol-3-yl)methanol
CID 91096425
3-[(1S)-1-hydroxyethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 97178555
5-(1-Hydroxyethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 130113440

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 175708567) is 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is [2H]n1nc(CO)n(CC)c1=O.
What is the InChIKey of 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is NZWUBAGKLOTTJT-DYCDLGHISA-N. The full InChI is InChI=1S/C5H9N3O2/c1-2-8-4(3-9)6-7-5(8)10/h9H,2-3H2,1H3,(H,7,10)/i/hD.
What are the key properties of 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 144.15 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 175708567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).