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

C23H25F2N7 — CID 19903745

IUPAC5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H25F2N7/c1-3-4-8-20-26-22(23(2,24)25)29-32(20)15-17-11-9-16(10-12-17)13-18-6-5-7-19(14-18)21-27-30-31-28-21/h5-7,9-12,14H,3-4,8,13,15H2,1-2H3,(H,27,28,30,31)
InChIKeyOPDGCYUIWDSEKW-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.55
Rot. Bonds9

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

5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903745) has the molecular formula C23H25F2N7 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID19903745
Molecular FormulaC23H25F2N7
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H25F2N7/c1-3-4-8-20-26-22(23(2,24)25)29-32(20)15-17-11-9-16(10-12-17)13-18-6-5-7-19(14-18)21-27-30-31-28-21/h5-7,9-12,14H,3-4,8,13,15H2,1-2H3,(H,27,28,30,31)
InChIKeyOPDGCYUIWDSEKW-UHFFFAOYSA-N
XLogP4.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903745) is 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is OPDGCYUIWDSEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7/c1-3-4-8-20-26-22(23(2,24)25)29-32(20)15-17-11-9-16(10-12-17)13-18-6-5-7-19(14-18)21-27-30-31-28-21/h5-7,9-12,14H,3-4,8,13,15H2,1-2H3,(H,27,28,30,31).
What are the key properties of 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?
5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 437.50 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).