1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole

C41H47F2N3 — CID 140803240

IUPAC1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-n3nc(-c4ccc(F)cc4F)nc3CCC)c2)cc1
InChIInChI=1S/C41H47F2N3/c1-4-7-9-11-14-30-16-20-32(21-17-30)34-26-35(33-22-18-31(19-23-33)15-12-10-8-5-2)28-37(27-34)46-40(13-6-3)44-41(45-46)38-25-24-36(42)29-39(38)43/h16-29H,4-15H2,1-3H3
InChIKeyRAXFJCLXSQSKTQ-UHFFFAOYSA-N
MW619.84 g/mol
LogP11.74
Rot. Bonds16

About 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole

1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole (PubChem CID 140803240) has the molecular formula C41H47F2N3 and a molecular weight of 619.84 g/mol. Its IUPAC name is 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole
PubChem CID140803240
Molecular FormulaC41H47F2N3
Molecular Weight619.84 g/mol
Exact Mass619.37
IUPAC Name1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-n3nc(-c4ccc(F)cc4F)nc3CCC)c2)cc1
InChIInChI=1S/C41H47F2N3/c1-4-7-9-11-14-30-16-20-32(21-17-30)34-26-35(33-22-18-31(19-23-33)15-12-10-8-5-2)28-37(27-34)46-40(13-6-3)44-41(45-46)38-25-24-36(42)29-39(38)43/h16-29H,4-15H2,1-3H3
InChIKeyRAXFJCLXSQSKTQ-UHFFFAOYSA-N
XLogP11.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-(2-fluoro-4-heptylphenyl)-5-(4-propylphenyl)pyridine
CID 19858622
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole (CID 140803240) is 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole is CCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-n3nc(-c4ccc(F)cc4F)nc3CCC)c2)cc1.
What is the InChIKey of 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole?
The InChIKey is RAXFJCLXSQSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N3/c1-4-7-9-11-14-30-16-20-32(21-17-30)34-26-35(33-22-18-31(19-23-33)15-12-10-8-5-2)28-37(27-34)46-40(13-6-3)44-41(45-46)38-25-24-36(42)29-39(38)43/h16-29H,4-15H2,1-3H3.
What are the key properties of 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole?
1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole has a molecular weight of 619.84 g/mol, XLogP of 11.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 140803240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).