N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide

C20H16N6O4 — CID 7111154

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N6O4/c27-17(21-9-13-6-7-15-16(8-13)30-12-29-15)10-25-11-22-19-18(20(25)28)23-24-26(19)14-4-2-1-3-5-14/h1-8,11H,9-10,12H2,(H,21,27)
InChIKeyFKWBYXWIRQVWME-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.02
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 7111154) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID7111154
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N6O4/c27-17(21-9-13-6-7-15-16(8-13)30-12-29-15)10-25-11-22-19-18(20(25)28)23-24-26(19)14-4-2-1-3-5-14/h1-8,11H,9-10,12H2,(H,21,27)
InChIKeyFKWBYXWIRQVWME-UHFFFAOYSA-N
XLogP1.02
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 30607406
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-benzyl-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869612
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 7111154) is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide is O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is FKWBYXWIRQVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c27-17(21-9-13-6-7-15-16(8-13)30-12-29-15)10-25-11-22-19-18(20(25)28)23-24-26(19)14-4-2-1-3-5-14/h1-8,11H,9-10,12H2,(H,21,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 404.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 7111154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).