2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one

C11H13N3O2 — CID 136999526

IUPAC2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCO)nn1Cc1ccccc1
InChIInChI=1S/C11H13N3O2/c15-7-6-10-12-11(16)14(13-10)8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,13,16)
InChIKeyQKSCPUJPIVREAP-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.15
Rot. Bonds4

About 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one

2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999526) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
PubChem CID136999526
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCO)nn1Cc1ccccc1
InChIInChI=1S/C11H13N3O2/c15-7-6-10-12-11(16)14(13-10)8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,13,16)
InChIKeyQKSCPUJPIVREAP-UHFFFAOYSA-N
XLogP0.15
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one (CID 136999526) is 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CCO)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is QKSCPUJPIVREAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-7-6-10-12-11(16)14(13-10)8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,13,16).
What are the key properties of 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 219.24 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).