3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

C5H9N3O2 — CID 155894463

IUPAC3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3O2/c1-5(2,10)3-6-4(9)8-7-3/h10H,1-2H3,(H2,6,7,8,9)
InChIKeyBSQGOHIVMSPVHF-UHFFFAOYSA-N
MW143.15 g/mol
LogP-0.67
Rot. Bonds1

About 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 155894463) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID155894463
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Name3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3O2/c1-5(2,10)3-6-4(9)8-7-3/h10H,1-2H3,(H2,6,7,8,9)
InChIKeyBSQGOHIVMSPVHF-UHFFFAOYSA-N
XLogP-0.67
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 155894463) is 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(O)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BSQGOHIVMSPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2/c1-5(2,10)3-6-4(9)8-7-3/h10H,1-2H3,(H2,6,7,8,9).
What are the key properties of 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 143.15 g/mol, XLogP of -0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 155894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).