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

C25H25F2N7 — CID 19903787

IUPAC5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCC#Cc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25F2N7/c1-3-5-10-22-28-24(25(26,27)15-4-2)31-34(22)17-19-13-11-18(12-14-19)16-20-8-6-7-9-21(20)23-29-32-33-30-23/h6-9,11-14H,3-4,15-17H2,1-2H3,(H,29,30,32,33)
InChIKeySOOWQSOBPPCJAL-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.75
Rot. Bonds8

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

5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903787) has the molecular formula C25H25F2N7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID19903787
Molecular FormulaC25H25F2N7
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCC#Cc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25F2N7/c1-3-5-10-22-28-24(25(26,27)15-4-2)31-34(22)17-19-13-11-18(12-14-19)16-20-8-6-7-9-21(20)23-29-32-33-30-23/h6-9,11-14H,3-4,15-17H2,1-2H3,(H,29,30,32,33)
InChIKeySOOWQSOBPPCJAL-UHFFFAOYSA-N
XLogP4.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
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-[[5-butan-2-yl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903640
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-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233
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-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
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-[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-[3-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54022617

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 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) is 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCC#Cc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is SOOWQSOBPPCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7/c1-3-5-10-22-28-24(25(26,27)15-4-2)31-34(22)17-19-13-11-18(12-14-19)16-20-8-6-7-9-21(20)23-29-32-33-30-23/h6-9,11-14H,3-4,15-17H2,1-2H3,(H,29,30,32,33).
What are the key properties of 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 461.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).