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

C43H41N3S — CID 157335252

IUPAC3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
SMILESCc1cc(C)cc(-c2nnc(-c3cc(C)cc(C)c3)n2-c2ccccc2)c1.Cc1ccc(-c2ccc(-c3cc(C)cc(C)c3)s2)cc1
InChIInChI=1S/C24H23N3.C19H18S/c1-16-10-17(2)13-20(12-16)23-25-26-24(21-14-18(3)11-19(4)15-21)27(23)22-8-6-5-7-9-22;1-13-4-6-16(7-5-13)18-8-9-19(20-18)17-11-14(2)10-15(3)12-17/h5-15H,1-4H3;4-12H,1-3H3
InChIKeyBFTLWTUHUXNDRE-UHFFFAOYSA-N
MW631.89 g/mol
LogP11.84
Rot. Bonds5

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

3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene (PubChem CID 157335252) has the molecular formula C43H41N3S and a molecular weight of 631.89 g/mol. Its IUPAC name is 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene.

Molecular Properties

Compound Name3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
PubChem CID157335252
Molecular FormulaC43H41N3S
Molecular Weight631.89 g/mol
Exact Mass631.30
IUPAC Name3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
SMILESCc1cc(C)cc(-c2nnc(-c3cc(C)cc(C)c3)n2-c2ccccc2)c1.Cc1ccc(-c2ccc(-c3cc(C)cc(C)c3)s2)cc1
InChIInChI=1S/C24H23N3.C19H18S/c1-16-10-17(2)13-20(12-16)23-25-26-24(21-14-18(3)11-19(4)15-21)27(23)22-8-6-5-7-9-22;1-13-4-6-16(7-5-13)18-8-9-19(20-18)17-11-14(2)10-15(3)12-17/h5-15H,1-4H3;4-12H,1-3H3
InChIKeyBFTLWTUHUXNDRE-UHFFFAOYSA-N
XLogP11.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.89
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
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
3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
CID 58518654
3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
CID 153407189
iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
CID 59512750
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
CID 11734344
3,6-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-9-phenylcarbazole
CID 170283637
1-phenyl-2-(5-phenylthiophen-2-yl)benzimidazole
CID 23527743
3-[5-(5,11-diphenylindolo[3,2-b]carbazol-3-yl)thiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 177093517

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene?
The IUPAC name of 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene (CID 157335252) is 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene.
What is the SMILES notation for 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene?
The canonical SMILES for 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene is Cc1cc(C)cc(-c2nnc(-c3cc(C)cc(C)c3)n2-c2ccccc2)c1.Cc1ccc(-c2ccc(-c3cc(C)cc(C)c3)s2)cc1.
What is the InChIKey of 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene?
The InChIKey is BFTLWTUHUXNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3.C19H18S/c1-16-10-17(2)13-20(12-16)23-25-26-24(21-14-18(3)11-19(4)15-21)27(23)22-8-6-5-7-9-22;1-13-4-6-16(7-5-13)18-8-9-19(20-18)17-11-14(2)10-15(3)12-17/h5-15H,1-4H3;4-12H,1-3H3.
What are the key properties of 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene?
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene has a molecular weight of 631.89 g/mol, XLogP of 11.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene is sourced from PubChem (CID 157335252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).