1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole

C13H16BrClN4O — CID 55921635

IUPAC1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
SMILESCC(C)(C)c1nnnn1CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN4O/c1-13(2,3)12-16-17-18-19(12)6-7-20-11-5-4-9(15)8-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyQMTWJUSUPIUKSL-UHFFFAOYSA-N
MW359.66 g/mol
LogP3.47
Rot. Bonds4

About 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole (PubChem CID 55921635) has the molecular formula C13H16BrClN4O and a molecular weight of 359.66 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
PubChem CID55921635
Molecular FormulaC13H16BrClN4O
Molecular Weight359.66 g/mol
Exact Mass358.02
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
SMILESCC(C)(C)c1nnnn1CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN4O/c1-13(2,3)12-16-17-18-19(12)6-7-20-11-5-4-9(15)8-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyQMTWJUSUPIUKSL-UHFFFAOYSA-N
XLogP3.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
CID 51096553
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-5-methyltetrazole
CID 75439501
2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17464485
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78807171
1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
CID 79542744
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
CID 47114005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole (CID 55921635) is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole is CC(C)(C)c1nnnn1CCOc1ccc(Cl)cc1Br.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole?
The InChIKey is QMTWJUSUPIUKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4O/c1-13(2,3)12-16-17-18-19(12)6-7-20-11-5-4-9(15)8-10(11)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole?
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole has a molecular weight of 359.66 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole is sourced from PubChem (CID 55921635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).