N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

C19H14N6O3S — CID 7163340

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O3S/c26-16(22-12-6-7-14-15(8-12)28-11-27-14)9-29-19-17-18(20-10-21-19)25(24-23-17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,26)
InChIKeyKEOMFGJEWYBTQI-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.67
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 7163340) has the molecular formula C19H14N6O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID7163340
Molecular FormulaC19H14N6O3S
Molecular Weight406.43 g/mol
Exact Mass406.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O3S/c26-16(22-12-6-7-14-15(8-12)28-11-27-14)9-29-19-17-18(20-10-21-19)25(24-23-17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,26)
InChIKeyKEOMFGJEWYBTQI-UHFFFAOYSA-N
XLogP2.67
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
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-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
N-(2-phenylethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163346
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7163463

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 7163340) is N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is O=C(CSc1ncnc2c1nnn2-c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is KEOMFGJEWYBTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3S/c26-16(22-12-6-7-14-15(8-12)28-11-27-14)9-29-19-17-18(20-10-21-19)25(24-23-17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 406.43 g/mol, XLogP of 2.67, 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-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 7163340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).