1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol

C13H11N3O2 — CID 102322059

IUPAC1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol
SMILESC#CC(O)COc1nncc(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O2/c1-2-11(17)9-18-13-15-12(8-14-16-13)10-6-4-3-5-7-10/h1,3-8,11,17H,9H2
InChIKeyMUUAFGCROCPFHI-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.91
Rot. Bonds4

About 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol

1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol (PubChem CID 102322059) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol
PubChem CID102322059
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol
SMILESC#CC(O)COc1nncc(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O2/c1-2-11(17)9-18-13-15-12(8-14-16-13)10-6-4-3-5-7-10/h1,3-8,11,17H,9H2
InChIKeyMUUAFGCROCPFHI-UHFFFAOYSA-N
XLogP0.91
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-phenoxybut-3-yn-2-ol
CID 11094952
5-phenyl-3-[6-[6-(5-phenyl-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine
CID 146551238
N-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)propan-2-amine
CID 105485925
5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine
CID 11088027
2-phenyl-N-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide
CID 23622562
(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
CID 175275811
3-(2-methoxyethoxy)-5-[3-(2-methoxyethoxy)-1,2,4-triazin-5-yl]-1,2,4-triazine
CID 164620136
5-phenyl-N-prop-2-enyl-1,2,4-triazine-3-carboxamide
CID 13330636
3-[(Z)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 6410114
5-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 82486305
2-ethoxy-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 135439780

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol?
The IUPAC name of 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol (CID 102322059) is 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol.
What is the SMILES notation for 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol?
The canonical SMILES for 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol is C#CC(O)COc1nncc(-c2ccccc2)n1.
What is the InChIKey of 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol?
The InChIKey is MUUAFGCROCPFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-11(17)9-18-13-15-12(8-14-16-13)10-6-4-3-5-7-10/h1,3-8,11,17H,9H2.
What are the key properties of 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol?
1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol has a molecular weight of 241.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol is sourced from PubChem (CID 102322059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).