3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole

C22H19N3 — CID 58390339

IUPAC3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C22H19N3/c1-16-8-6-10-18(14-16)21-23-24-22(19-11-7-9-17(2)15-19)25(21)20-12-4-3-5-13-20/h3-15H,1-2H3
InChIKeyXKNIOMRINBDUSD-UHFFFAOYSA-N
MW325.42 g/mol
LogP5.22
Rot. Bonds3

About 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole

3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 58390339) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID58390339
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C22H19N3/c1-16-8-6-10-18(14-16)21-23-24-22(19-11-7-9-17(2)15-19)25(21)20-12-4-3-5-13-20/h3-15H,1-2H3
InChIKeyXKNIOMRINBDUSD-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
CID 153407189
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
CID 157335252
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 139258312
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
CID 158954413
3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 78826729

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole (CID 58390339) is 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole is Cc1cccc(-c2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1.
What is the InChIKey of 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is XKNIOMRINBDUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/c1-16-8-6-10-18(14-16)21-23-24-22(19-11-7-9-17(2)15-19)25(21)20-12-4-3-5-13-20/h3-15H,1-2H3.
What are the key properties of 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole?
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 325.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 58390339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).