4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one

C11H13N3O2 — CID 50969621

IUPAC4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2/c1-2-14-10(12-13-11(14)16)9(15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,13,16)
InChIKeyCGIGCWJBWNAILV-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.67
Rot. Bonds3

About 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50969621) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50969621
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2/c1-2-14-10(12-13-11(14)16)9(15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,13,16)
InChIKeyCGIGCWJBWNAILV-UHFFFAOYSA-N
XLogP0.67
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50969621) is 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one is CCn1c(C(O)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CGIGCWJBWNAILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-14-10(12-13-11(14)16)9(15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,13,16).
What are the key properties of 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 219.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50969621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).