2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol

C13H16BrN3O3 — CID 164702856

IUPAC2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol
SMILESCOCOc1ccc(-c2nnn(C)c2C(O)CBr)cc1
InChIInChI=1S/C13H16BrN3O3/c1-17-13(11(18)7-14)12(15-16-17)9-3-5-10(6-4-9)20-8-19-2/h3-6,11,18H,7-8H2,1-2H3
InChIKeyWSROGKLZVFHAKJ-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.89
Rot. Bonds6

About 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol

2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol (PubChem CID 164702856) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol
PubChem CID164702856
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol
SMILESCOCOc1ccc(-c2nnn(C)c2C(O)CBr)cc1
InChIInChI=1S/C13H16BrN3O3/c1-17-13(11(18)7-14)12(15-16-17)9-3-5-10(6-4-9)20-8-19-2/h3-6,11,18H,7-8H2,1-2H3
InChIKeyWSROGKLZVFHAKJ-UHFFFAOYSA-N
XLogP1.89
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(methoxymethoxy)benzene
CID 542643
1-methoxy-4-[4-(methoxymethoxy)phenyl]benzene
CID 58029226
4-[4,6-bis[4-(methoxymethoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137270193
5-(4-methoxyphenyl)-3-methyltriazol-4-amine
CID 83638320
4-(4-fluorophenyl)-1-methyl-5-propan-2-yltriazole
CID 176723263
5-[4-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 84616743
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide
CID 177046076
1-ethyl-4-(methoxymethoxy)benzene
CID 54365082
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]prop-1-enyl]benzene
CID 146169543
2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
CID 58757884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol?
The IUPAC name of 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol (CID 164702856) is 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol.
What is the SMILES notation for 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol?
The canonical SMILES for 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol is COCOc1ccc(-c2nnn(C)c2C(O)CBr)cc1.
What is the InChIKey of 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol?
The InChIKey is WSROGKLZVFHAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-17-13(11(18)7-14)12(15-16-17)9-3-5-10(6-4-9)20-8-19-2/h3-6,11,18H,7-8H2,1-2H3.
What are the key properties of 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol?
2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol has a molecular weight of 342.19 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[4-(methoxymethoxy)phenyl]-3-methyltriazol-4-yl]ethanol is sourced from PubChem (CID 164702856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).