5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole

C22H20BrN7O — CID 67859548

IUPAC5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole
SMILESCCCCc1cnnn1Cc1ccc2c(-c3ccccc3-c3nn[nH]n3)oc(Br)c2c1
InChIInChI=1S/C22H20BrN7O/c1-2-3-6-15-12-24-29-30(15)13-14-9-10-17-19(11-14)21(23)31-20(17)16-7-4-5-8-18(16)22-25-27-28-26-22/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,26,27,28)
InChIKeyBNPMOTAFAPCCDM-UHFFFAOYSA-N
MW478.35 g/mol
LogP5.02
Rot. Bonds7

About 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole

5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole (PubChem CID 67859548) has the molecular formula C22H20BrN7O and a molecular weight of 478.35 g/mol. Its IUPAC name is 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole
PubChem CID67859548
Molecular FormulaC22H20BrN7O
Molecular Weight478.35 g/mol
Exact Mass477.09
IUPAC Name5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole
SMILESCCCCc1cnnn1Cc1ccc2c(-c3ccccc3-c3nn[nH]n3)oc(Br)c2c1
InChIInChI=1S/C22H20BrN7O/c1-2-3-6-15-12-24-29-30(15)13-14-9-10-17-19(11-14)21(23)31-20(17)16-7-4-5-8-18(16)22-25-27-28-26-22/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,26,27,28)
InChIKeyBNPMOTAFAPCCDM-UHFFFAOYSA-N
XLogP5.02
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 19789850
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
CID 67822751
5-[(5-butyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine;pentane
CID 143417079
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
5-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976756
5-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976631
5-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976461

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole (CID 67859548) is 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole is CCCCc1cnnn1Cc1ccc2c(-c3ccccc3-c3nn[nH]n3)oc(Br)c2c1.
What is the InChIKey of 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole?
The InChIKey is BNPMOTAFAPCCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN7O/c1-2-3-6-15-12-24-29-30(15)13-14-9-10-17-19(11-14)21(23)31-20(17)16-7-4-5-8-18(16)22-25-27-28-26-22/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,26,27,28).
What are the key properties of 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole?
5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole has a molecular weight of 478.35 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67859548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).