1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol

C31H25N3O2 — CID 5142471

IUPAC1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol
SMILESOC(C#CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N3O2/c35-30(25-13-5-1-6-14-25,26-15-7-2-8-16-26)22-21-29(34-24-32-23-33-34)31(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23-24,29,35-36H
InChIKeyHLEBLPWUMJJYQA-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.69
Rot. Bonds6

About 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol

1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol (PubChem CID 5142471) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol.

Molecular Properties

Compound Name1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol
PubChem CID5142471
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol
SMILESOC(C#CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N3O2/c35-30(25-13-5-1-6-14-25,26-15-7-2-8-16-26)22-21-29(34-24-32-23-33-34)31(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23-24,29,35-36H
InChIKeyHLEBLPWUMJJYQA-UHFFFAOYSA-N
XLogP4.69
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol?
The IUPAC name of 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol (CID 5142471) is 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol.
What is the SMILES notation for 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol?
The canonical SMILES for 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol is OC(C#CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol?
The InChIKey is HLEBLPWUMJJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c35-30(25-13-5-1-6-14-25,26-15-7-2-8-16-26)22-21-29(34-24-32-23-33-34)31(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23-24,29,35-36H.
What are the key properties of 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol?
1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol has a molecular weight of 471.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol is sourced from PubChem (CID 5142471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).