5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole

C25H29F2N7 — CID 67876374

IUPAC5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole
SMILESCCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)n(CC(C)C)n1
InChIInChI=1S/C25H29F2N7/c1-4-5-13-25(26,27)24-28-22(34(31-24)16-17(2)3)15-18-11-12-20(19-9-7-6-8-10-19)21(14-18)23-29-32-33-30-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,30,32,33)
InChIKeyCBDIBMUQIWNXDJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.65
Rot. Bonds10

About 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole

5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole (PubChem CID 67876374) has the molecular formula C25H29F2N7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole
PubChem CID67876374
Molecular FormulaC25H29F2N7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole
SMILESCCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)n(CC(C)C)n1
InChIInChI=1S/C25H29F2N7/c1-4-5-13-25(26,27)24-28-22(34(31-24)16-17(2)3)15-18-11-12-20(19-9-7-6-8-10-19)21(14-18)23-29-32-33-30-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,30,32,33)
InChIKeyCBDIBMUQIWNXDJ-UHFFFAOYSA-N
XLogP5.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[[2-[(E)-but-2-enyl]-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749906
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole
CID 19750648
5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67869723
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
CID 19804402
5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903640
2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700964
5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749970
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[[2-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 20604698

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole?
The IUPAC name of 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole (CID 67876374) is 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole.
What is the SMILES notation for 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole?
The canonical SMILES for 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole is CCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)n(CC(C)C)n1.
What is the InChIKey of 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole?
The InChIKey is CBDIBMUQIWNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7/c1-4-5-13-25(26,27)24-28-22(34(31-24)16-17(2)3)15-18-11-12-20(19-9-7-6-8-10-19)21(14-18)23-29-32-33-30-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,30,32,33).
What are the key properties of 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole?
5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole has a molecular weight of 465.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole is sourced from PubChem (CID 67876374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).