4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one

C9H15N3O2 — CID 107410810

IUPAC4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCCCCC1O
InChIInChI=1S/C9H15N3O2/c13-8-5-3-1-2-4-7(8)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyIFNQBNDTUUSNJQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.44
Rot. Bonds1

About 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one

4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410810) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one
PubChem CID107410810
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCCCCC1O
InChIInChI=1S/C9H15N3O2/c13-8-5-3-1-2-4-7(8)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyIFNQBNDTUUSNJQ-UHFFFAOYSA-N
XLogP0.44
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
CID 107410752
4-(2-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
CID 107410759
4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
CID 107849650
4-(1-cyclopentyl-2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 130815775

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one (CID 107410810) is 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCCCCC1O.
What is the InChIKey of 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IFNQBNDTUUSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-8-5-3-1-2-4-7(8)12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14).
What are the key properties of 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one?
4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).