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

C7H13N3O2 — CID 134572249

IUPAC4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(CO)n[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3)10-5(4-11)8-9-6(10)12/h11H,4H2,1-3H3,(H,9,12)
InChIKeyJSMDQXKFWZIQMI-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.18
Rot. Bonds1

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

4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 134572249) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID134572249
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(CO)n[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3)10-5(4-11)8-9-6(10)12/h11H,4H2,1-3H3,(H,9,12)
InChIKeyJSMDQXKFWZIQMI-UHFFFAOYSA-N
XLogP-0.18
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
4-Ethyl-5-(hydroxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 131212648
4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
CID 134572243
3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one
CID 134572411
3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 142335819
2-Deuterio-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 175708567

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one (CID 134572249) is 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one is CC(C)(C)n1c(CO)n[nH]c1=O.
What is the InChIKey of 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is JSMDQXKFWZIQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2,3)10-5(4-11)8-9-6(10)12/h11H,4H2,1-3H3,(H,9,12).
What are the key properties of 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134572249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).