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

C12H11N3O2 — CID 107410704

IUPAC4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C#CCO)c(-n2cn[nH]c2=O)c1
InChIInChI=1S/C12H11N3O2/c1-9-4-5-10(3-2-6-16)11(7-9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17)
InChIKeyLAXLESGVKNBDOQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.21
Rot. Bonds1

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

4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410704) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410704
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C#CCO)c(-n2cn[nH]c2=O)c1
InChIInChI=1S/C12H11N3O2/c1-9-4-5-10(3-2-6-16)11(7-9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17)
InChIKeyLAXLESGVKNBDOQ-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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Related Compounds

4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410701
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410696
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
CID 169485829
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410691
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410306

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one (CID 107410704) is 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one is Cc1ccc(C#CCO)c(-n2cn[nH]c2=O)c1.
What is the InChIKey of 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LAXLESGVKNBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-9-4-5-10(3-2-6-16)11(7-9)15-8-13-14-12(15)17/h4-5,7-8,16H,6H2,1H3,(H,14,17).
What are the key properties of 4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one?
4-[2-(3-hydroxyprop-1-ynyl)-5-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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).