7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C20H27N5O3 — CID 71448451

IUPAC7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCCCNC(=O)c1nnc2n1CCN(CC(C)Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H27N5O3/c1-3-6-21-20(26)19-23-22-18-12-24(7-8-25(18)19)11-14(2)9-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,21,26)
InChIKeyJRKHMYQXSPCISP-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.84
Rot. Bonds7

About 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 71448451) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID71448451
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCCCNC(=O)c1nnc2n1CCN(CC(C)Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H27N5O3/c1-3-6-21-20(26)19-23-22-18-12-24(7-8-25(18)19)11-14(2)9-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,21,26)
InChIKeyJRKHMYQXSPCISP-UHFFFAOYSA-N
XLogP1.84
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71447983
N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26350226
N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 26343774
1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155833513
N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
CID 45186845
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 71448451) is 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is CCCNC(=O)c1nnc2n1CCN(CC(C)Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is JRKHMYQXSPCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-6-21-20(26)19-23-22-18-12-24(7-8-25(18)19)11-14(2)9-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,21,26).
What are the key properties of 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 71448451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).