4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one

C12H11N3O2 — CID 107410670

IUPAC4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(C#CCO)ccc1-n1cn[nH]c1=O
InChIInChI=1S/C12H11N3O2/c1-9-7-10(3-2-6-16)4-5-11(9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17)
InChIKeyGJDBBGLVVQPRAB-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.21
Rot. Bonds1

About 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one

4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410670) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410670
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(C#CCO)ccc1-n1cn[nH]c1=O
InChIInChI=1S/C12H11N3O2/c1-9-7-10(3-2-6-16)4-5-11(9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17)
InChIKeyGJDBBGLVVQPRAB-UHFFFAOYSA-N
XLogP0.21
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one (CID 107410670) is 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one is Cc1cc(C#CCO)ccc1-n1cn[nH]c1=O.
What is the InChIKey of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GJDBBGLVVQPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-9-7-10(3-2-6-16)4-5-11(9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17).
What are the key properties of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one?
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 229.24 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).