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

C9H15N3O2 — CID 107410763

IUPAC4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCCCC1
InChIInChI=1S/C9H15N3O2/c13-6-9(4-2-1-3-5-9)12-7-10-11-8(12)14/h7,13H,1-6H2,(H,11,14)
InChIKeyIHYLXGQJMJQHNT-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.22
Rot. Bonds2

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

4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410763) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
PubChem CID107410763
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCCCC1
InChIInChI=1S/C9H15N3O2/c13-6-9(4-2-1-3-5-9)12-7-10-11-8(12)14/h7,13H,1-6H2,(H,11,14)
InChIKeyIHYLXGQJMJQHNT-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one (CID 107410763) is 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1(CO)CCCCC1.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IHYLXGQJMJQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-6-9(4-2-1-3-5-9)12-7-10-11-8(12)14/h7,13H,1-6H2,(H,11,14).
What are the key properties of 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one?
4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).