5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole

C12H15ClN4O2 — CID 107044026

IUPAC5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole
SMILESCCOc1cc(CCl)ccc1OCc1nnn(C)n1
InChIInChI=1S/C12H15ClN4O2/c1-3-18-11-6-9(7-13)4-5-10(11)19-8-12-14-16-17(2)15-12/h4-6H,3,7-8H2,1-2H3
InChIKeySELWJJVRHFAURW-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.93
Rot. Bonds6

About 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole

5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole (PubChem CID 107044026) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole
PubChem CID107044026
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole
SMILESCCOc1cc(CCl)ccc1OCc1nnn(C)n1
InChIInChI=1S/C12H15ClN4O2/c1-3-18-11-6-9(7-13)4-5-10(11)19-8-12-14-16-17(2)15-12/h4-6H,3,7-8H2,1-2H3
InChIKeySELWJJVRHFAURW-UHFFFAOYSA-N
XLogP1.93
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methyltetrazol-5-amine
CID 18778269
1-[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]ethanol
CID 107043835
[3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107690642
3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040843
1-[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]ethanamine
CID 107041330
5-[(5-chloro-2-methylphenoxy)methyl]-2-methyltetrazole
CID 107055238
4-methoxy-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040973
[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041085
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)-2-ethoxybenzene
CID 28555321
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole (CID 107044026) is 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole is CCOc1cc(CCl)ccc1OCc1nnn(C)n1.
What is the InChIKey of 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole?
The InChIKey is SELWJJVRHFAURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-3-18-11-6-9(7-13)4-5-10(11)19-8-12-14-16-17(2)15-12/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole?
5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole has a molecular weight of 282.73 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole is sourced from PubChem (CID 107044026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).