4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole

C49H43N9 — CID 58059150

IUPAC4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1-c1cccc(CC(Cc2cccc(-c3nncn3-c3ccccc3C)c2)Cc2cccc(-c3nncn3-c3ccccc3C)c2)c1
InChIInChI=1S/C49H43N9/c1-34-13-4-7-22-44(34)56-31-50-53-47(56)41-19-10-16-37(28-41)25-40(26-38-17-11-20-42(29-38)48-54-51-32-57(48)45-23-8-5-14-35(45)2)27-39-18-12-21-43(30-39)49-55-52-33-58(49)46-24-9-6-15-36(46)3/h4-24,28-33,40H,25-27H2,1-3H3
InChIKeyXDRATFHSZPIBKO-UHFFFAOYSA-N
MW757.95 g/mol
LogP10.00
Rot. Bonds12

About 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole

4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole (PubChem CID 58059150) has the molecular formula C49H43N9 and a molecular weight of 757.95 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole
PubChem CID58059150
Molecular FormulaC49H43N9
Molecular Weight757.95 g/mol
Exact Mass757.36
IUPAC Name4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1-c1cccc(CC(Cc2cccc(-c3nncn3-c3ccccc3C)c2)Cc2cccc(-c3nncn3-c3ccccc3C)c2)c1
InChIInChI=1S/C49H43N9/c1-34-13-4-7-22-44(34)56-31-50-53-47(56)41-19-10-16-37(28-41)25-40(26-38-17-11-20-42(29-38)48-54-51-32-57(48)45-23-8-5-14-35(45)2)27-39-18-12-21-43(30-39)49-55-52-33-58(49)46-24-9-6-15-36(46)3/h4-24,28-33,40H,25-27H2,1-3H3
InChIKeyXDRATFHSZPIBKO-UHFFFAOYSA-N
XLogP10.00
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole?
The IUPAC name of 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole (CID 58059150) is 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole is Cc1ccccc1-n1cnnc1-c1cccc(CC(Cc2cccc(-c3nncn3-c3ccccc3C)c2)Cc2cccc(-c3nncn3-c3ccccc3C)c2)c1.
What is the InChIKey of 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole?
The InChIKey is XDRATFHSZPIBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N9/c1-34-13-4-7-22-44(34)56-31-50-53-47(56)41-19-10-16-37(28-41)25-40(26-38-17-11-20-42(29-38)48-54-51-32-57(48)45-23-8-5-14-35(45)2)27-39-18-12-21-43(30-39)49-55-52-33-58(49)46-24-9-6-15-36(46)3/h4-24,28-33,40H,25-27H2,1-3H3.
What are the key properties of 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole?
4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole has a molecular weight of 757.95 g/mol, XLogP of 10.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 58059150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).