4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole

C18H15N3 — CID 71498117

IUPAC4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole
SMILESCc1ccc(C#Cc2n[nH]nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N3/c1-13-3-7-15(8-4-13)9-12-17-18(20-21-19-17)16-10-5-14(2)6-11-16/h3-8,10-11H,1-2H3,(H,19,20,21)
InChIKeyKUUAJYNTNAALSN-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.49
Rot. Bonds1

About 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole

4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole (PubChem CID 71498117) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole
PubChem CID71498117
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole
SMILESCc1ccc(C#Cc2n[nH]nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N3/c1-13-3-7-15(8-4-13)9-12-17-18(20-21-19-17)16-10-5-14(2)6-11-16/h3-8,10-11H,1-2H3,(H,19,20,21)
InChIKeyKUUAJYNTNAALSN-UHFFFAOYSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437844
4-bromo-5-(p-tolyl)-1H-1,2,3-triazole
CID 18506325
4-(4'-Methyl[1,1'-biphenyl]-2-yl)-2H-1,2,3-triazole
CID 23365460
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
3,4-Diphenyl-1,2,5-thiadiazole
CID 585569
Fluorophenyl-triazole
CID 129892511
2-Methyl-4,5-diphenyltriazole
CID 12207436
4,5-Bis(4-methylphenyl)-2-phenyltriazole
CID 12519717

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole?
The IUPAC name of 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole (CID 71498117) is 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole.
What is the SMILES notation for 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole?
The canonical SMILES for 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole is Cc1ccc(C#Cc2n[nH]nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole?
The InChIKey is KUUAJYNTNAALSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-13-3-7-15(8-4-13)9-12-17-18(20-21-19-17)16-10-5-14(2)6-11-16/h3-8,10-11H,1-2H3,(H,19,20,21).
What are the key properties of 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole?
4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole has a molecular weight of 273.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole is sourced from PubChem (CID 71498117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).