3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole

C32H39N3 — CID 131982359

IUPAC3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole
SMILESCCc1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2cc(C)ccc2C)c(CC(C)C)c1
InChIInChI=1S/C32H39N3/c1-8-25-19-27(16-21(2)3)30(28(20-25)17-22(4)5)35-31(26-12-10-9-11-13-26)33-34-32(35)29-18-23(6)14-15-24(29)7/h9-15,18-22H,8,16-17H2,1-7H3
InChIKeyPYRASEYZENTVJO-UHFFFAOYSA-N
MW465.69 g/mol
LogP8.18
Rot. Bonds8

About 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole

3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole (PubChem CID 131982359) has the molecular formula C32H39N3 and a molecular weight of 465.69 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole
PubChem CID131982359
Molecular FormulaC32H39N3
Molecular Weight465.69 g/mol
Exact Mass465.31
IUPAC Name3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole
SMILESCCc1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2cc(C)ccc2C)c(CC(C)C)c1
InChIInChI=1S/C32H39N3/c1-8-25-19-27(16-21(2)3)30(28(20-25)17-22(4)5)35-31(26-12-10-9-11-13-26)33-34-32(35)29-18-23(6)14-15-24(29)7/h9-15,18-22H,8,16-17H2,1-7H3
InChIKeyPYRASEYZENTVJO-UHFFFAOYSA-N
XLogP8.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole (CID 131982359) is 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole is CCc1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2cc(C)ccc2C)c(CC(C)C)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole?
The InChIKey is PYRASEYZENTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3/c1-8-25-19-27(16-21(2)3)30(28(20-25)17-22(4)5)35-31(26-12-10-9-11-13-26)33-34-32(35)29-18-23(6)14-15-24(29)7/h9-15,18-22H,8,16-17H2,1-7H3.
What are the key properties of 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole?
3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole has a molecular weight of 465.69 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 131982359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).