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

C25H29F2N7 — CID 19903536

IUPAC5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(F)(F)CC)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C25H29F2N7/c1-3-5-6-10-22-28-24(25(26,27)4-2)31-34(22)17-19-13-11-18(12-14-19)15-20-8-7-9-21(16-20)23-29-32-33-30-23/h7-9,11-14,16H,3-6,10,15,17H2,1-2H3,(H,29,30,32,33)
InChIKeyIIYWKUIWEBGBNX-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.33
Rot. Bonds11

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

5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903536) has the molecular formula C25H29F2N7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID19903536
Molecular FormulaC25H29F2N7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(F)(F)CC)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C25H29F2N7/c1-3-5-6-10-22-28-24(25(26,27)4-2)31-34(22)17-19-13-11-18(12-14-19)15-20-8-7-9-21(16-20)23-29-32-33-30-23/h7-9,11-14,16H,3-6,10,15,17H2,1-2H3,(H,29,30,32,33)
InChIKeyIIYWKUIWEBGBNX-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903536) is 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCCCc1nc(C(F)(F)CC)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is IIYWKUIWEBGBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7/c1-3-5-6-10-22-28-24(25(26,27)4-2)31-34(22)17-19-13-11-18(12-14-19)15-20-8-7-9-21(16-20)23-29-32-33-30-23/h7-9,11-14,16H,3-6,10,15,17H2,1-2H3,(H,29,30,32,33).
What are the key properties of 5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-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-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).