[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

C14H16BrClN4O2 — CID 166226788

IUPAC[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESOCc1nnc2n1CCN(CCOc1ccc(Cl)cc1Br)C2
InChIInChI=1S/C14H16BrClN4O2/c15-11-7-10(16)1-2-12(11)22-6-5-19-3-4-20-13(8-19)17-18-14(20)9-21/h1-2,7,21H,3-6,8-9H2
InChIKeyKRENRWDNVDZCMF-UHFFFAOYSA-N
MW387.67 g/mol
LogP2.08
Rot. Bonds5

About [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (PubChem CID 166226788) has the molecular formula C14H16BrClN4O2 and a molecular weight of 387.67 g/mol. Its IUPAC name is [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.

Molecular Properties

Compound Name[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
PubChem CID166226788
Molecular FormulaC14H16BrClN4O2
Molecular Weight387.67 g/mol
Exact Mass386.01
IUPAC Name[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESOCc1nnc2n1CCN(CCOc1ccc(Cl)cc1Br)C2
InChIInChI=1S/C14H16BrClN4O2/c15-11-7-10(16)1-2-12(11)22-6-5-19-3-4-20-13(8-19)17-18-14(20)9-21/h1-2,7,21H,3-6,8-9H2
InChIKeyKRENRWDNVDZCMF-UHFFFAOYSA-N
XLogP2.08
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237
N-[7-[2-[3-(5-chloro-2-hydroxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]-2,3-dihydro-1H-inden-4-yl]formamide
CID 137142936
[4-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779623
3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324481
1-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]piperazine
CID 66195593
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The IUPAC name of [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (CID 166226788) is [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.
What is the SMILES notation for [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The canonical SMILES for [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is OCc1nnc2n1CCN(CCOc1ccc(Cl)cc1Br)C2.
What is the InChIKey of [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The InChIKey is KRENRWDNVDZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4O2/c15-11-7-10(16)1-2-12(11)22-6-5-19-3-4-20-13(8-19)17-18-14(20)9-21/h1-2,7,21H,3-6,8-9H2.
What are the key properties of [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
[7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol has a molecular weight of 387.67 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is sourced from PubChem (CID 166226788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).