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

C4H7N3O2 — CID 136968139

IUPAC5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CO)[nH]c1=O
InChIInChI=1S/C4H7N3O2/c1-7-4(9)5-3(2-8)6-7/h8H,2H2,1H3,(H,5,6,9)
InChIKeyBPHFAOJRKCRJRC-UHFFFAOYSA-N
MW129.12 g/mol
LogP-1.40
Rot. Bonds1

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

5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136968139) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID136968139
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CO)[nH]c1=O
InChIInChI=1S/C4H7N3O2/c1-7-4(9)5-3(2-8)6-7/h8H,2H2,1H3,(H,5,6,9)
InChIKeyBPHFAOJRKCRJRC-UHFFFAOYSA-N
XLogP-1.40
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 ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 136968139) is 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CO)[nH]c1=O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is BPHFAOJRKCRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-7-4(9)5-3(2-8)6-7/h8H,2H2,1H3,(H,5,6,9).
What are the key properties of 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 129.12 g/mol, XLogP of -1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136968139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).