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

C7H13N3O2 — CID 136965980

IUPAC2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CO)[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3)10-6(12)8-5(4-11)9-10/h11H,4H2,1-3H3,(H,8,9,12)
InChIKeyPCZRXVLWRAVAKU-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.18
Rot. Bonds1

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

2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136965980) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
PubChem CID136965980
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CO)[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3)10-6(12)8-5(4-11)9-10/h11H,4H2,1-3H3,(H,8,9,12)
InChIKeyPCZRXVLWRAVAKU-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

2-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965942
5-(hydroxymethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965957
2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136966034

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (CID 136965980) is 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is CC(C)(C)n1nc(CO)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is PCZRXVLWRAVAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2,3)10-6(12)8-5(4-11)9-10/h11H,4H2,1-3H3,(H,8,9,12).
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-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 2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136965980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).