2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide

C19H16N6O2S — CID 7118976

IUPAC2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)Nc4ccccc4)ncnc32)cc1
InChIInChI=1S/C19H16N6O2S/c1-27-15-9-7-14(8-10-15)25-18-17(23-24-25)19(21-12-20-18)28-11-16(26)22-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyGENWGAXLSCRZTN-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.95
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide

2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide (PubChem CID 7118976) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
PubChem CID7118976
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)Nc4ccccc4)ncnc32)cc1
InChIInChI=1S/C19H16N6O2S/c1-27-15-9-7-14(8-10-15)25-18-17(23-24-25)19(21-12-20-18)28-11-16(26)22-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyGENWGAXLSCRZTN-UHFFFAOYSA-N
XLogP2.95
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554486
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7119013
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide (CID 7118976) is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide is COc1ccc(-n2nnc3c(SCC(=O)Nc4ccccc4)ncnc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide?
The InChIKey is GENWGAXLSCRZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-27-15-9-7-14(8-10-15)25-18-17(23-24-25)19(21-12-20-18)28-11-16(26)22-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,26).
What are the key properties of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide?
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide has a molecular weight of 392.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 7118976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).