2-(1-phenylethyl)-4H-1,2,4-triazol-3-one

C10H11N3O — CID 137099420

IUPAC2-(1-phenylethyl)-4H-1,2,4-triazol-3-one
SMILESCC(c1ccccc1)n1nc[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-8(9-5-3-2-4-6-9)13-10(14)11-7-12-13/h2-8H,1H3,(H,11,12,14)
InChIKeyXQWMSDHPTMCCFV-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.18
Rot. Bonds2

About 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one

2-(1-phenylethyl)-4H-1,2,4-triazol-3-one (PubChem CID 137099420) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1-phenylethyl)-4H-1,2,4-triazol-3-one
PubChem CID137099420
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name2-(1-phenylethyl)-4H-1,2,4-triazol-3-one
SMILESCC(c1ccccc1)n1nc[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-8(9-5-3-2-4-6-9)13-10(14)11-7-12-13/h2-8H,1H3,(H,11,12,14)
InChIKeyXQWMSDHPTMCCFV-UHFFFAOYSA-N
XLogP1.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one (CID 137099420) is 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one is CC(c1ccccc1)n1nc[nH]c1=O.
What is the InChIKey of 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XQWMSDHPTMCCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-8(9-5-3-2-4-6-9)13-10(14)11-7-12-13/h2-8H,1H3,(H,11,12,14).
What are the key properties of 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one?
2-(1-phenylethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 189.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).