2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C19H13ClN4O4 — CID 95919526

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc3c(c2)OCO3)nc2c(Oc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C19H13ClN4O4/c20-13-2-4-14(5-3-13)28-18-17-22-24(19(25)23(17)8-7-21-18)10-12-1-6-15-16(9-12)27-11-26-15/h1-9H,10-11H2
InChIKeyWNOLKMCMPJKWIA-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.11
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919526) has the molecular formula C19H13ClN4O4 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919526
Molecular FormulaC19H13ClN4O4
Molecular Weight396.79 g/mol
Exact Mass396.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc3c(c2)OCO3)nc2c(Oc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C19H13ClN4O4/c20-13-2-4-14(5-3-13)28-18-17-22-24(19(25)23(17)8-7-21-18)10-12-1-6-15-16(9-12)27-11-26-15/h1-9H,10-11H2
InChIKeyWNOLKMCMPJKWIA-UHFFFAOYSA-N
XLogP3.11
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919565
8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919749
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135162
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19293255
(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one
CID 7319480
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
CID 46337475
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919385

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919526) is 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(Cc2ccc3c(c2)OCO3)nc2c(Oc3ccc(Cl)cc3)nccn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is WNOLKMCMPJKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4/c20-13-2-4-14(5-3-13)28-18-17-22-24(19(25)23(17)8-7-21-18)10-12-1-6-15-16(9-12)27-11-26-15/h1-9H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 396.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).