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

C9H15N3O2 — CID 136982051

IUPAC2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CO)nn1C1CCCCC1
InChIInChI=1S/C9H15N3O2/c13-6-8-10-9(14)12(11-8)7-4-2-1-3-5-7/h7,13H,1-6H2,(H,10,11,14)
InChIKeyFADJKBHVKYSDKG-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.57
Rot. Bonds2

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

2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136982051) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
PubChem CID136982051
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CO)nn1C1CCCCC1
InChIInChI=1S/C9H15N3O2/c13-6-8-10-9(14)12(11-8)7-4-2-1-3-5-7/h7,13H,1-6H2,(H,10,11,14)
InChIKeyFADJKBHVKYSDKG-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965953
5-(hydroxymethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965957
2-cyclobutyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965973
2-cyclopentyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136966020
2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136982168
2-cyclohexyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136982170
2-cyclohexyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136999626

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (CID 136982051) is 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CO)nn1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is FADJKBHVKYSDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-6-8-10-9(14)12(11-8)7-4-2-1-3-5-7/h7,13H,1-6H2,(H,10,11,14).
What are the key properties of 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 197.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136982051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).