3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole

C23H21N3 — CID 86058172

IUPAC3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCn2c(Cc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-4-10-19(11-5-1)16-17-26-22(18-20-12-6-2-7-13-20)24-25-23(26)21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyBMMGHDAJWOLOOD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.78
Rot. Bonds6

About 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole

3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole (PubChem CID 86058172) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole
PubChem CID86058172
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCn2c(Cc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-4-10-19(11-5-1)16-17-26-22(18-20-12-6-2-7-13-20)24-25-23(26)21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyBMMGHDAJWOLOOD-UHFFFAOYSA-N
XLogP4.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
CID 68881843
4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
5-chloro-2-phenyl-3-(2-phenylethyl)imidazole-4-carbaldehyde
CID 15099341
2,6-dimethyl-1-(2-phenylethyl)pyridine-4-thione
CID 710608
4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione
CID 175273278
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
CID 30935241
3-chloro-5-ethyl-4-(2-phenylethyl)-1,2,4-triazole
CID 63384637
2-(4-chlorophenyl)-1-(2-phenylethyl)benzimidazole
CID 5095173
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7116645
N,N-dimethyl-4-[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]aniline
CID 11522389

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole (CID 86058172) is 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole is c1ccc(CCn2c(Cc3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is BMMGHDAJWOLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-4-10-19(11-5-1)16-17-26-22(18-20-12-6-2-7-13-20)24-25-23(26)21-14-8-3-9-15-21/h1-15H,16-18H2.
What are the key properties of 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole?
3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 339.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 86058172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).