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

C25H23F2N7S — CID 70274125

IUPAC5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23F2N7S/c1-2-5-22-28-24(25(26,27)14-18-12-13-35-16-18)31-34(22)15-17-8-10-19(11-9-17)20-6-3-4-7-21(20)23-29-32-33-30-23/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,29,30,32,33)
InChIKeyKFQYYHVQPCDHFI-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.52
Rot. Bonds9

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

5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 70274125) has the molecular formula C25H23F2N7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID70274125
Molecular FormulaC25H23F2N7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23F2N7S/c1-2-5-22-28-24(25(26,27)14-18-12-13-35-16-18)31-34(22)15-17-8-10-19(11-9-17)20-6-3-4-7-21(20)23-29-32-33-30-23/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,29,30,32,33)
InChIKeyKFQYYHVQPCDHFI-UHFFFAOYSA-N
XLogP5.52
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 70274125) is 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-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-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is KFQYYHVQPCDHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7S/c1-2-5-22-28-24(25(26,27)14-18-12-13-35-16-18)31-34(22)15-17-8-10-19(11-9-17)20-6-3-4-7-21(20)23-29-32-33-30-23/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 491.57 g/mol, XLogP of 5.52, 9 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-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70274125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).