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

C14H12N6O3S — CID 43955090

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)Nc3ccc4c(c3)OCO4)ncnc21
InChIInChI=1S/C14H12N6O3S/c1-20-13-12(18-19-20)14(16-6-15-13)24-5-11(21)17-8-2-3-9-10(4-8)23-7-22-9/h2-4,6H,5,7H2,1H3,(H,17,21)
InChIKeyJQSSNTIUVIKKQZ-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.22
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 43955090) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID43955090
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)Nc3ccc4c(c3)OCO4)ncnc21
InChIInChI=1S/C14H12N6O3S/c1-20-13-12(18-19-20)14(16-6-15-13)24-5-11(21)17-8-2-3-9-10(4-8)23-7-22-9/h2-4,6H,5,7H2,1H3,(H,17,21)
InChIKeyJQSSNTIUVIKKQZ-UHFFFAOYSA-N
XLogP1.22
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163340
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-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999409
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 43955090) is N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is Cn1nnc2c(SCC(=O)Nc3ccc4c(c3)OCO4)ncnc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is JQSSNTIUVIKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-20-13-12(18-19-20)14(16-6-15-13)24-5-11(21)17-8-2-3-9-10(4-8)23-7-22-9/h2-4,6H,5,7H2,1H3,(H,17,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 344.36 g/mol, XLogP of 1.22, 4 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-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 43955090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).