(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide

C19H26BrN5O — CID 124726019

IUPAC(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)N1CCn2c(Cc3cccc(Br)c3)nnc2C1
InChIInChI=1S/C19H26BrN5O/c1-4-23(5-2)19(26)14(3)24-9-10-25-17(21-22-18(25)13-24)12-15-7-6-8-16(20)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyBPHVFFABIFIOBQ-CQSZACIVSA-N
MW420.36 g/mol
LogP2.70
Rot. Bonds6

About (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide

(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide (PubChem CID 124726019) has the molecular formula C19H26BrN5O and a molecular weight of 420.36 g/mol. Its IUPAC name is (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide
PubChem CID124726019
Molecular FormulaC19H26BrN5O
Molecular Weight420.36 g/mol
Exact Mass419.13
IUPAC Name(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)N1CCn2c(Cc3cccc(Br)c3)nnc2C1
InChIInChI=1S/C19H26BrN5O/c1-4-23(5-2)19(26)14(3)24-9-10-25-17(21-22-18(25)13-24)12-15-7-6-8-16(20)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyBPHVFFABIFIOBQ-CQSZACIVSA-N
XLogP2.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586456
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
CID 61013701
(2S)-2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95295579
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide
CID 119722122
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
N-benzyl-N-ethyl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 110877676
2-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)acetamide
CID 115771726
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51301703
(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
CID 82824066
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide?
The IUPAC name of (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide (CID 124726019) is (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide.
What is the SMILES notation for (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide?
The canonical SMILES for (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)[C@@H](C)N1CCn2c(Cc3cccc(Br)c3)nnc2C1.
What is the InChIKey of (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide?
The InChIKey is BPHVFFABIFIOBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26BrN5O/c1-4-23(5-2)19(26)14(3)24-9-10-25-17(21-22-18(25)13-24)12-15-7-6-8-16(20)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide?
(2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide has a molecular weight of 420.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 124726019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).