3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

C18H25BrClN5 — CID 120826218

IUPAC3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
SMILESCc1ccc(CN2CCC(c3nnc4n3CCNC4)CC2)cc1Br.Cl
InChIInChI=1S/C18H24BrN5.ClH/c1-13-2-3-14(10-16(13)19)12-23-7-4-15(5-8-23)18-22-21-17-11-20-6-9-24(17)18;/h2-3,10,15,20H,4-9,11-12H2,1H3;1H
InChIKeyPVCCZTPZTSZIEJ-UHFFFAOYSA-N
MW426.79 g/mol
LogP3.25
Rot. Bonds3

About 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 120826218) has the molecular formula C18H25BrClN5 and a molecular weight of 426.79 g/mol. Its IUPAC name is 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
PubChem CID120826218
Molecular FormulaC18H25BrClN5
Molecular Weight426.79 g/mol
Exact Mass425.10
IUPAC Name3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
SMILESCc1ccc(CN2CCC(c3nnc4n3CCNC4)CC2)cc1Br.Cl
InChIInChI=1S/C18H24BrN5.ClH/c1-13-2-3-14(10-16(13)19)12-23-7-4-15(5-8-23)18-22-21-17-11-20-6-9-24(17)18;/h2-3,10,15,20H,4-9,11-12H2,1H3;1H
InChIKeyPVCCZTPZTSZIEJ-UHFFFAOYSA-N
XLogP3.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride with MolForge

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Related Compounds

3-(1-benzylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826231
3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826052
3-[1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826041
3-[1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826282
3-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825915
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826315
3-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826025
3-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826452
3-[1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825879
3-[1-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826182
2-(3-methoxy-4-methylphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823703
2-methyl-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 120825995

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The IUPAC name of 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (CID 120826218) is 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.
What is the SMILES notation for 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The canonical SMILES for 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cc1ccc(CN2CCC(c3nnc4n3CCNC4)CC2)cc1Br.Cl.
What is the InChIKey of 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The InChIKey is PVCCZTPZTSZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5.ClH/c1-13-2-3-14(10-16(13)19)12-23-7-4-15(5-8-23)18-22-21-17-11-20-6-9-24(17)18;/h2-3,10,15,20H,4-9,11-12H2,1H3;1H.
What are the key properties of 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 426.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 120826218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).