5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C24H27F2N7 — CID 19903640

IUPAC5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(F)(F)c1nc(C(C)CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H27F2N7/c1-4-14-24(25,26)23-27-22(16(3)5-2)33(30-23)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-28-31-32-29-21/h6-13,16H,4-5,14-15H2,1-3H3,(H,28,29,31,32)
InChIKeyHERKEWCLBPAGRR-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.58
Rot. Bonds9

About 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903640) has the molecular formula C24H27F2N7 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903640
Molecular FormulaC24H27F2N7
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(F)(F)c1nc(C(C)CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H27F2N7/c1-4-14-24(25,26)23-27-22(16(3)5-2)33(30-23)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-28-31-32-29-21/h6-13,16H,4-5,14-15H2,1-3H3,(H,28,29,31,32)
InChIKeyHERKEWCLBPAGRR-UHFFFAOYSA-N
XLogP5.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903425
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522
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-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
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-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903787
5-[2-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54296830
5-[2-[[4-[[5-but-3-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903927
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903640) is 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCC(F)(F)c1nc(C(C)CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is HERKEWCLBPAGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7/c1-4-14-24(25,26)23-27-22(16(3)5-2)33(30-23)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-28-31-32-29-21/h6-13,16H,4-5,14-15H2,1-3H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 451.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).