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

C10H17N3O2 — CID 136982168

IUPAC2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CO)nn1C1CCCCCC1
InChIInChI=1S/C10H17N3O2/c14-7-9-11-10(15)13(12-9)8-5-3-1-2-4-6-8/h8,14H,1-7H2,(H,11,12,15)
InChIKeyKDIAJXPEKNCFFC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.96
Rot. Bonds2

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

2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136982168) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
PubChem CID136982168
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CO)nn1C1CCCCCC1
InChIInChI=1S/C10H17N3O2/c14-7-9-11-10(15)13(12-9)8-5-3-1-2-4-6-8/h8,14H,1-7H2,(H,11,12,15)
InChIKeyKDIAJXPEKNCFFC-UHFFFAOYSA-N
XLogP0.96
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyclohexyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136982051
2-cycloheptyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999627
2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 137015128

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one (CID 136982168) is 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CO)nn1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is KDIAJXPEKNCFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c14-7-9-11-10(15)13(12-9)8-5-3-1-2-4-6-8/h8,14H,1-7H2,(H,11,12,15).
What are the key properties of 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one?
2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 211.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136982168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).