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

C27H27F2N7S — CID 70276142

IUPAC5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(F)(F)Cc2cccs2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27F2N7S/c1-2-3-4-11-24-30-26(27(28,29)17-21-8-7-16-37-21)33-36(24)18-19-12-14-20(15-13-19)22-9-5-6-10-23(22)25-31-34-35-32-25/h5-10,12-16H,2-4,11,17-18H2,1H3,(H,31,32,34,35)
InChIKeyUKTDANFDVHEKMO-UHFFFAOYSA-N
MW519.63 g/mol
LogP6.30
Rot. Bonds11

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

5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 70276142) has the molecular formula C27H27F2N7S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID70276142
Molecular FormulaC27H27F2N7S
Molecular Weight519.63 g/mol
Exact Mass519.20
IUPAC Name5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(F)(F)Cc2cccs2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27F2N7S/c1-2-3-4-11-24-30-26(27(28,29)17-21-8-7-16-37-21)33-36(24)18-19-12-14-20(15-13-19)22-9-5-6-10-23(22)25-31-34-35-32-25/h5-10,12-16H,2-4,11,17-18H2,1H3,(H,31,32,34,35)
InChIKeyUKTDANFDVHEKMO-UHFFFAOYSA-N
XLogP6.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 70276142) is 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCCc1nc(C(F)(F)Cc2cccs2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is UKTDANFDVHEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7S/c1-2-3-4-11-24-30-26(27(28,29)17-21-8-7-16-37-21)33-36(24)18-19-12-14-20(15-13-19)22-9-5-6-10-23(22)25-31-34-35-32-25/h5-10,12-16H,2-4,11,17-18H2,1H3,(H,31,32,34,35).
What are the key properties of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 519.63 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70276142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).