5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole

C25H20Cl2N6O — CID 51001699

IUPAC5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole
SMILESClc1ccc(C(Cn2ccnc2)OCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c(Cl)c1
InChIInChI=1S/C25H20Cl2N6O/c26-21-8-9-22(23(27)13-21)24(14-33-11-10-28-16-33)34-15-17-4-6-18(7-5-17)19-2-1-3-20(12-19)25-29-31-32-30-25/h1-13,16,24H,14-15H2,(H,29,30,31,32)
InChIKeyYXZRJYYHAKYGLK-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.00
Rot. Bonds8

About 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole

5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 51001699) has the molecular formula C25H20Cl2N6O and a molecular weight of 491.38 g/mol. Its IUPAC name is 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID51001699
Molecular FormulaC25H20Cl2N6O
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole
SMILESClc1ccc(C(Cn2ccnc2)OCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c(Cl)c1
InChIInChI=1S/C25H20Cl2N6O/c26-21-8-9-22(23(27)13-21)24(14-33-11-10-28-16-33)34-15-17-4-6-18(7-5-17)19-2-1-3-20(12-19)25-29-31-32-30-25/h1-13,16,24H,14-15H2,(H,29,30,31,32)
InChIKeyYXZRJYYHAKYGLK-UHFFFAOYSA-N
XLogP6.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole (CID 51001699) is 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole is Clc1ccc(C(Cn2ccnc2)OCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c(Cl)c1.
What is the InChIKey of 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is YXZRJYYHAKYGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O/c26-21-8-9-22(23(27)13-21)24(14-33-11-10-28-16-33)34-15-17-4-6-18(7-5-17)19-2-1-3-20(12-19)25-29-31-32-30-25/h1-13,16,24H,14-15H2,(H,29,30,31,32).
What are the key properties of 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole?
5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 491.38 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 51001699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).