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

C12H21N3O2 — CID 137015128

IUPAC2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCCO)nn1C1CCCCCC1
InChIInChI=1S/C12H21N3O2/c16-9-5-8-11-13-12(17)15(14-11)10-6-3-1-2-4-7-10/h10,16H,1-9H2,(H,13,14,17)
InChIKeyQOFOJUYKOZGYGR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.39
Rot. Bonds4

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

2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one (PubChem CID 137015128) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
PubChem CID137015128
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCCO)nn1C1CCCCCC1
InChIInChI=1S/C12H21N3O2/c16-9-5-8-11-13-12(17)15(14-11)10-6-3-1-2-4-7-10/h10,16H,1-9H2,(H,13,14,17)
InChIKeyQOFOJUYKOZGYGR-UHFFFAOYSA-N
XLogP1.39
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136966021
5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136966033
2-cyclobutyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136982052
2-cyclopentyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136982053
2-cycloheptyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136982168
2-cyclopentyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136982169
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
2-cycloheptyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999627

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one (CID 137015128) is 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CCCO)nn1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The InChIKey is QOFOJUYKOZGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c16-9-5-8-11-13-12(17)15(14-11)10-6-3-1-2-4-7-10/h10,16H,1-9H2,(H,13,14,17).
What are the key properties of 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137015128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).