1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole

C16H15BrN4O3 — CID 8900468

IUPAC1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole
SMILESCOc1cc(COc2ccc(-n3cnnn3)cc2)c(OC)cc1Br
InChIInChI=1S/C16H15BrN4O3/c1-22-15-8-14(17)16(23-2)7-11(15)9-24-13-5-3-12(4-6-13)21-10-18-19-20-21/h3-8,10H,9H2,1-2H3
InChIKeyNKPPLKZQLVIFRN-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.02
Rot. Bonds6

About 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole

1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole (PubChem CID 8900468) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole
PubChem CID8900468
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole
SMILESCOc1cc(COc2ccc(-n3cnnn3)cc2)c(OC)cc1Br
InChIInChI=1S/C16H15BrN4O3/c1-22-15-8-14(17)16(23-2)7-11(15)9-24-13-5-3-12(4-6-13)21-10-18-19-20-21/h3-8,10H,9H2,1-2H3
InChIKeyNKPPLKZQLVIFRN-UHFFFAOYSA-N
XLogP3.02
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole?
The IUPAC name of 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole (CID 8900468) is 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole.
What is the SMILES notation for 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole?
The canonical SMILES for 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole is COc1cc(COc2ccc(-n3cnnn3)cc2)c(OC)cc1Br.
What is the InChIKey of 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole?
The InChIKey is NKPPLKZQLVIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-22-15-8-14(17)16(23-2)7-11(15)9-24-13-5-3-12(4-6-13)21-10-18-19-20-21/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole?
1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole has a molecular weight of 391.23 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]phenyl]tetrazole is sourced from PubChem (CID 8900468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).