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

C6H11N3O2 — CID 59296998

IUPAC3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CO)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-4(2)9-5(3-10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyTUBSWDUFNVAMFZ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.36
Rot. Bonds2

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

3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 59296998) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID59296998
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CO)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-4(2)9-5(3-10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyTUBSWDUFNVAMFZ-UHFFFAOYSA-N
XLogP-0.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 59296998) is 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(CO)n[nH]c1=O.
What is the InChIKey of 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is TUBSWDUFNVAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-4(2)9-5(3-10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11).
What are the key properties of 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59296998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).