4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol

C13H14N4O — CID 71748912

IUPAC4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
SMILESNc1ccc(Cn2cncn2)cc1C#CCCO
InChIInChI=1S/C13H14N4O/c14-13-5-4-11(8-17-10-15-9-16-17)7-12(13)3-1-2-6-18/h4-5,7,9-10,18H,2,6,8,14H2
InChIKeyGOZMOYGOLHNIBG-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.64
Rot. Bonds3

About 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol

4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 71748912) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
PubChem CID71748912
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
SMILESNc1ccc(Cn2cncn2)cc1C#CCCO
InChIInChI=1S/C13H14N4O/c14-13-5-4-11(8-17-10-15-9-16-17)7-12(13)3-1-2-6-18/h4-5,7,9-10,18H,2,6,8,14H2
InChIKeyGOZMOYGOLHNIBG-UHFFFAOYSA-N
XLogP0.64
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol (CID 71748912) is 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol is Nc1ccc(Cn2cncn2)cc1C#CCCO.
What is the InChIKey of 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is GOZMOYGOLHNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-13-5-4-11(8-17-10-15-9-16-17)7-12(13)3-1-2-6-18/h4-5,7,9-10,18H,2,6,8,14H2.
What are the key properties of 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 242.28 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 71748912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).