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

C10H17N3O2 — CID 107410790

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCC1CO
InChIInChI=1S/C10H17N3O2/c14-6-9-4-2-1-3-8(9)5-13-7-11-12-10(13)15/h7-9,14H,1-6H2,(H,12,15)
InChIKeyMRXAJDBCGTYTBJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.37
Rot. Bonds3

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

4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410790) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410790
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCC1CO
InChIInChI=1S/C10H17N3O2/c14-6-9-4-2-1-3-8(9)5-13-7-11-12-10(13)15/h7-9,14H,1-6H2,(H,12,15)
InChIKeyMRXAJDBCGTYTBJ-UHFFFAOYSA-N
XLogP0.37
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one (CID 107410790) is 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CCCCC1CO.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MRXAJDBCGTYTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c14-6-9-4-2-1-3-8(9)5-13-7-11-12-10(13)15/h7-9,14H,1-6H2,(H,12,15).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 211.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).