[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol

C13H16BrN3O2 — CID 115395966

IUPAC[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrN3O2/c1-9-3-4-10(14)7-11(9)13-16-15-12(8-18)17(13)5-6-19-2/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyYDZGQMQJWLHRLA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.15
Rot. Bonds5

About [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol

[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115395966) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115395966
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrN3O2/c1-9-3-4-10(14)7-11(9)13-16-15-12(8-18)17(13)5-6-19-2/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyYDZGQMQJWLHRLA-UHFFFAOYSA-N
XLogP2.15
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115396004
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593590
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
[4-(2-methoxyethyl)-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanol
CID 115395928
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (CID 115395966) is [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is COCCn1c(CO)nnc1-c1cc(Br)ccc1C.
What is the InChIKey of [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is YDZGQMQJWLHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-9-3-4-10(14)7-11(9)13-16-15-12(8-18)17(13)5-6-19-2/h3-4,7,18H,5-6,8H2,1-2H3.
What are the key properties of [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 326.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115395966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).