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

C24H27F2N7 — CID 19903826

IUPAC5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27F2N7/c1-3-7-21-27-23(24(25,26)14-4-2)30-33(21)16-18-12-10-17(11-13-18)15-19-8-5-6-9-20(19)22-28-31-32-29-22/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,28,29,31,32)
InChIKeyJODZDCCTBLBYDK-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.94
Rot. Bonds10

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

5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903826) has the molecular formula C24H27F2N7 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID19903826
Molecular FormulaC24H27F2N7
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27F2N7/c1-3-7-21-27-23(24(25,26)14-4-2)30-33(21)16-18-12-10-17(11-13-18)15-19-8-5-6-9-20(19)22-28-31-32-29-22/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,28,29,31,32)
InChIKeyJODZDCCTBLBYDK-UHFFFAOYSA-N
XLogP4.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-3-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903927
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-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903787
5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903961
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-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
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
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753
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-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
CID 18994866

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903826) is 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is JODZDCCTBLBYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7/c1-3-7-21-27-23(24(25,26)14-4-2)30-33(21)16-18-12-10-17(11-13-18)15-19-8-5-6-9-20(19)22-28-31-32-29-22/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,28,29,31,32).
What are the key properties of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 451.53 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).