4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one

C9H15N3O2 — CID 130538286

IUPAC4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(CO)CC1
InChIInChI=1S/C9H15N3O2/c13-5-7-1-3-8(4-2-7)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyLMNOJJWINIEJLX-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.29
Rot. Bonds2

About 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one

4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one (PubChem CID 130538286) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
PubChem CID130538286
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(CO)CC1
InChIInChI=1S/C9H15N3O2/c13-5-7-1-3-8(4-2-7)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyLMNOJJWINIEJLX-UHFFFAOYSA-N
XLogP0.29
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(hydroxymethyl)cyclohexyl]-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-[(4-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131902
4-[2-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
CID 106364754
4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
CID 107410763
4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410773
4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410790
4-(1-cyclopentyl-2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 130815775

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one (CID 130538286) is 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCC(CO)CC1.
What is the InChIKey of 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LMNOJJWINIEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-5-7-1-3-8(4-2-7)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14).
What are the key properties of 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 130538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).