4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one

C8H13N3O2 — CID 107410823

IUPAC4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one
SMILESCC1(C)C(O)CC1n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-8(2)5(3-6(8)12)11-4-9-10-7(11)13/h4-6,12H,3H2,1-2H3,(H,10,13)
InChIKeyZRGYBCSPNVKSRT-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.10
Rot. Bonds1

About 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one

4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410823) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one
PubChem CID107410823
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one
SMILESCC1(C)C(O)CC1n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-8(2)5(3-6(8)12)11-4-9-10-7(11)13/h4-6,12H,3H2,1-2H3,(H,10,13)
InChIKeyZRGYBCSPNVKSRT-UHFFFAOYSA-N
XLogP-0.10
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 106146244
4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353507
4-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353586
4-(3-hydroxycyclobutyl)-1H-1,2,4-triazol-5-one
CID 107410791
4-(4-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410809
4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410828

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one (CID 107410823) is 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one is CC1(C)C(O)CC1n1cn[nH]c1=O.
What is the InChIKey of 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZRGYBCSPNVKSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2)5(3-6(8)12)11-4-9-10-7(11)13/h4-6,12H,3H2,1-2H3,(H,10,13).
What are the key properties of 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one?
4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 183.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).