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

C26H25F2N7S — CID 70276112

IUPAC5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25F2N7S/c1-2-3-8-23-29-25(26(27,28)15-19-13-14-36-17-19)32-35(23)16-18-9-11-20(12-10-18)21-6-4-5-7-22(21)24-30-33-34-31-24/h4-7,9-14,17H,2-3,8,15-16H2,1H3,(H,30,31,33,34)
InChIKeyZYCJVHQTUOZNNF-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.91
Rot. Bonds10

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

5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 70276112) has the molecular formula C26H25F2N7S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID70276112
Molecular FormulaC26H25F2N7S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25F2N7S/c1-2-3-8-23-29-25(26(27,28)15-19-13-14-36-17-19)32-35(23)16-18-9-11-20(12-10-18)21-6-4-5-7-22(21)24-30-33-34-31-24/h4-7,9-14,17H,2-3,8,15-16H2,1H3,(H,30,31,33,34)
InChIKeyZYCJVHQTUOZNNF-UHFFFAOYSA-N
XLogP5.91
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 70276112) is 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nc(C(F)(F)Cc2ccsc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is ZYCJVHQTUOZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7S/c1-2-3-8-23-29-25(26(27,28)15-19-13-14-36-17-19)32-35(23)16-18-9-11-20(12-10-18)21-6-4-5-7-22(21)24-30-33-34-31-24/h4-7,9-14,17H,2-3,8,15-16H2,1H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 505.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70276112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).