1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole

C34H24N6 — CID 134864218

IUPAC1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole
SMILESC(C#Cc1c(-c2ccccc2)nnn1Cc1ccccc1)#Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C34H24N6/c1-5-15-27(16-6-1)25-39-31(33(35-37-39)29-19-9-3-10-20-29)23-13-14-24-32-34(30-21-11-4-12-22-30)36-38-40(32)26-28-17-7-2-8-18-28/h1-12,15-22H,25-26H2
InChIKeyJZRQSCXQLJJRAD-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.70
Rot. Bonds6

About 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole

1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole (PubChem CID 134864218) has the molecular formula C34H24N6 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole
PubChem CID134864218
Molecular FormulaC34H24N6
Molecular Weight516.61 g/mol
Exact Mass516.21
IUPAC Name1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole
SMILESC(C#Cc1c(-c2ccccc2)nnn1Cc1ccccc1)#Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C34H24N6/c1-5-15-27(16-6-1)25-39-31(33(35-37-39)29-19-9-3-10-20-29)23-13-14-24-32-34(30-21-11-4-12-22-30)36-38-40(32)26-28-17-7-2-8-18-28/h1-12,15-22H,25-26H2
InChIKeyJZRQSCXQLJJRAD-UHFFFAOYSA-N
XLogP5.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole 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 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole?
The IUPAC name of 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole (CID 134864218) is 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole.
What is the SMILES notation for 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole?
The canonical SMILES for 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole is C(C#Cc1c(-c2ccccc2)nnn1Cc1ccccc1)#Cc1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole?
The InChIKey is JZRQSCXQLJJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N6/c1-5-15-27(16-6-1)25-39-31(33(35-37-39)29-19-9-3-10-20-29)23-13-14-24-32-34(30-21-11-4-12-22-30)36-38-40(32)26-28-17-7-2-8-18-28/h1-12,15-22H,25-26H2.
What are the key properties of 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole?
1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole has a molecular weight of 516.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole is sourced from PubChem (CID 134864218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).