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

C5H9N3O2 — CID 136965942

IUPAC2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESCCn1nc(CO)[nH]c1=O
InChIInChI=1S/C5H9N3O2/c1-2-8-5(10)6-4(3-9)7-8/h9H,2-3H2,1H3,(H,6,7,10)
InChIKeyRDMORVOKXFPASE-UHFFFAOYSA-N
MW143.15 g/mol
LogP-0.92
Rot. Bonds2

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

2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136965942) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
PubChem CID136965942
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Name2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESCCn1nc(CO)[nH]c1=O
InChIInChI=1S/C5H9N3O2/c1-2-8-5(10)6-4(3-9)7-8/h9H,2-3H2,1H3,(H,6,7,10)
InChIKeyRDMORVOKXFPASE-UHFFFAOYSA-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 ≤ 500143.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 58333282
2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136508282
3-(Hydroxymethyl)-4-methyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 148134038
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
4-Amino-2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 13435514
1-(2-hydroxyethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953682
2-(2-hydroxyethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136329547
2-cyclopropyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965953
5-(hydroxymethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965957
2-ethyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965958
2-cyclobutyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965973
2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965980

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (CID 136965942) is 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is CCn1nc(CO)[nH]c1=O.
What is the InChIKey of 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is RDMORVOKXFPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2/c1-2-8-5(10)6-4(3-9)7-8/h9H,2-3H2,1H3,(H,6,7,10).
What are the key properties of 2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 143.15 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-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).