2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol

C7H9N3O — CID 86669574

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ncn(C)n1
InChIInChI=1S/C7H9N3O/c1-4-7(2,11)6-8-5-10(3)9-6/h1,5,11H,2-3H3
InChIKeyAAJMMHNLQHFGLZ-UHFFFAOYSA-N
MW151.17 g/mol
LogP-0.34
Rot. Bonds1

About 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol

2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol (PubChem CID 86669574) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol
PubChem CID86669574
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ncn(C)n1
InChIInChI=1S/C7H9N3O/c1-4-7(2,11)6-8-5-10(3)9-6/h1,5,11H,2-3H3
InChIKeyAAJMMHNLQHFGLZ-UHFFFAOYSA-N
XLogP-0.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol (CID 86669574) is 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol is C#CC(C)(O)c1ncn(C)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol?
The InChIKey is AAJMMHNLQHFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-4-7(2,11)6-8-5-10(3)9-6/h1,5,11H,2-3H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol?
2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol has a molecular weight of 151.17 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)but-3-yn-2-ol is sourced from PubChem (CID 86669574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).