1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

C21H18F3N5O6 — CID 155841564

IUPAC1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N1CCn2nnc(COc3cccnc3)c2C1
InChIInChI=1S/C19H17N5O4.C2HF3O2/c25-19(13-3-4-17-18(8-13)28-12-27-17)23-6-7-24-16(10-23)15(21-22-24)11-26-14-2-1-5-20-9-14;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-12H2;(H,6,7)
InChIKeyZOJOAWXJSKVZOY-UHFFFAOYSA-N
MW493.40 g/mol
LogP2.27
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841564) has the molecular formula C21H18F3N5O6 and a molecular weight of 493.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155841564
Molecular FormulaC21H18F3N5O6
Molecular Weight493.40 g/mol
Exact Mass493.12
IUPAC Name1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N1CCn2nnc(COc3cccnc3)c2C1
InChIInChI=1S/C19H17N5O4.C2HF3O2/c25-19(13-3-4-17-18(8-13)28-12-27-17)23-6-7-24-16(10-23)15(21-22-24)11-26-14-2-1-5-20-9-14;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-12H2;(H,6,7)
InChIKeyZOJOAWXJSKVZOY-UHFFFAOYSA-N
XLogP2.27
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745173
furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97405226
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
5-benzylsulfonyl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 97405138
1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154888174
2-(pyridin-3-yloxymethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
CID 70438795
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154891089

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155841564) is 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N1CCn2nnc(COc3cccnc3)c2C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZOJOAWXJSKVZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4.C2HF3O2/c25-19(13-3-4-17-18(8-13)28-12-27-17)23-6-7-24-16(10-23)15(21-22-24)11-26-14-2-1-5-20-9-14;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-12H2;(H,6,7).
What are the key properties of 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).