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

C25H29F2N7 — CID 19903500

IUPAC5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)n(Cc2ccc(Cc3cccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C25H29F2N7/c1-3-5-9-22-28-24(25(26,27)14-4-2)34(31-22)17-19-12-10-18(11-13-19)15-20-7-6-8-21(16-20)23-29-32-33-30-23/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,29,30,32,33)
InChIKeyKBACJHDOWGYVRW-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.33
Rot. Bonds11

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

5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903500) has the molecular formula C25H29F2N7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID19903500
Molecular FormulaC25H29F2N7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)n(Cc2ccc(Cc3cccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C25H29F2N7/c1-3-5-9-22-28-24(25(26,27)14-4-2)34(31-22)17-19-12-10-18(11-13-19)15-20-7-6-8-21(16-20)23-29-32-33-30-23/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,29,30,32,33)
InChIKeyKBACJHDOWGYVRW-UHFFFAOYSA-N
XLogP5.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903500) is 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCCc1nc(C(F)(F)CCC)n(Cc2ccc(Cc3cccc(-c4nn[nH]n4)c3)cc2)n1.
What is the InChIKey of 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is KBACJHDOWGYVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7/c1-3-5-9-22-28-24(25(26,27)14-4-2)34(31-22)17-19-12-10-18(11-13-19)15-20-7-6-8-21(16-20)23-29-32-33-30-23/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,29,30,32,33).
What are the key properties of 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 465.55 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).