[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol

C14H14BrN5O — CID 167947981

IUPAC[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol
SMILESOCc1cc(-c2cn(CCn3cccn3)nn2)ccc1Br
InChIInChI=1S/C14H14BrN5O/c15-13-3-2-11(8-12(13)10-21)14-9-20(18-17-14)7-6-19-5-1-4-16-19/h1-5,8-9,21H,6-7,10H2
InChIKeyQTXULNCLMJJBKT-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.10
Rot. Bonds5

About [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol

[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol (PubChem CID 167947981) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol
PubChem CID167947981
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol
SMILESOCc1cc(-c2cn(CCn3cccn3)nn2)ccc1Br
InChIInChI=1S/C14H14BrN5O/c15-13-3-2-11(8-12(13)10-21)14-9-20(18-17-14)7-6-19-5-1-4-16-19/h1-5,8-9,21H,6-7,10H2
InChIKeyQTXULNCLMJJBKT-UHFFFAOYSA-N
XLogP2.10
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[5-bromo-3-methyl-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
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3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
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[4-(pyrazol-1-ylmethyl)phenyl]methanol
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4-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-2-methylbutan-2-ol
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[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol?
The IUPAC name of [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol (CID 167947981) is [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol.
What is the SMILES notation for [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol?
The canonical SMILES for [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol is OCc1cc(-c2cn(CCn3cccn3)nn2)ccc1Br.
What is the InChIKey of [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol?
The InChIKey is QTXULNCLMJJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O/c15-13-3-2-11(8-12(13)10-21)14-9-20(18-17-14)7-6-19-5-1-4-16-19/h1-5,8-9,21H,6-7,10H2.
What are the key properties of [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol?
[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol has a molecular weight of 348.20 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol is sourced from PubChem (CID 167947981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).