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

C4H7N3O2 — CID 136508282

IUPAC2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(CO)c(=O)[nH]1
InChIInChI=1S/C4H7N3O2/c1-3-5-4(9)7(2-8)6-3/h8H,2H2,1H3,(H,5,6,9)
InChIKeyISVYTTJWTCCIEU-UHFFFAOYSA-N
MW129.12 g/mol
LogP-1.17
Rot. Bonds1

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

2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136508282) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID136508282
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(CO)c(=O)[nH]1
InChIInChI=1S/C4H7N3O2/c1-3-5-4(9)7(2-8)6-3/h8H,2H2,1H3,(H,5,6,9)
InChIKeyISVYTTJWTCCIEU-UHFFFAOYSA-N
XLogP-1.17
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,5-dimethyl-
CID 135541258
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 141030861
2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965942
2,5-dimethyl-4H-1,2,4-triazol-3-one;ethane
CID 141787205
2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen
CID 171513833
4-(hydroxymethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 15396949
2-(2-hydroxyethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136329547
5-(2-hydroxyethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965944
5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136968139

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 136508282) is 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(CO)c(=O)[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is ISVYTTJWTCCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-3-5-4(9)7(2-8)6-3/h8H,2H2,1H3,(H,5,6,9).
What are the key properties of 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 129.12 g/mol, XLogP of -1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).