2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole

C16H14BrFN4O2 — CID 55499439

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
SMILESCOc1ccc(-c2nnn(Cc3ccc(F)cc3Br)n2)cc1OC
InChIInChI=1S/C16H14BrFN4O2/c1-23-14-6-4-10(7-15(14)24-2)16-19-21-22(20-16)9-11-3-5-12(18)8-13(11)17/h3-8H,9H2,1-2H3
InChIKeyLRDQMYJNRGLXGX-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole

2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole (PubChem CID 55499439) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
PubChem CID55499439
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
SMILESCOc1ccc(-c2nnn(Cc3ccc(F)cc3Br)n2)cc1OC
InChIInChI=1S/C16H14BrFN4O2/c1-23-14-6-4-10(7-15(14)24-2)16-19-21-22(20-16)9-11-3-5-12(18)8-13(11)17/h3-8H,9H2,1-2H3
InChIKeyLRDQMYJNRGLXGX-UHFFFAOYSA-N
XLogP3.31
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl]-5-(2-methylphenyl)tetrazole
CID 16590962
5-(3,4-dimethoxyphenyl)-2-[(2-phenoxyphenyl)methyl]tetrazole
CID 7467433
2-[(2-methoxy-5-methylphenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7630474
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18776288
3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde
CID 46479570
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 7887102
5-(3,4-dimethoxyphenyl)-2-[(2-methylpyrazol-3-yl)methyl]tetrazole
CID 84595829
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
CID 59526706
CID 59526706
2-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-phenyltetrazole
CID 7278075
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586241

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole (CID 55499439) is 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole is COc1ccc(-c2nnn(Cc3ccc(F)cc3Br)n2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole?
The InChIKey is LRDQMYJNRGLXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c1-23-14-6-4-10(7-15(14)24-2)16-19-21-22(20-16)9-11-3-5-12(18)8-13(11)17/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole?
2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole has a molecular weight of 393.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole is sourced from PubChem (CID 55499439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).