N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C20H17BrN6OS — CID 41027606

IUPACN-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1ccc(Cn2nnc3c(SCC(=O)Nc4ccc(Br)cc4)ncnc32)cc1
InChIInChI=1S/C20H17BrN6OS/c1-13-2-4-14(5-3-13)10-27-19-18(25-26-27)20(23-12-22-19)29-11-17(28)24-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H,24,28)
InChIKeyBYAXGQJAKYWRDN-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.07
Rot. Bonds6

About N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 41027606) has the molecular formula C20H17BrN6OS and a molecular weight of 469.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID41027606
Molecular FormulaC20H17BrN6OS
Molecular Weight469.37 g/mol
Exact Mass468.04
IUPAC NameN-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1ccc(Cn2nnc3c(SCC(=O)Nc4ccc(Br)cc4)ncnc32)cc1
InChIInChI=1S/C20H17BrN6OS/c1-13-2-4-14(5-3-13)10-27-19-18(25-26-27)20(23-12-22-19)29-11-17(28)24-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H,24,28)
InChIKeyBYAXGQJAKYWRDN-UHFFFAOYSA-N
XLogP4.07
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 42248779
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832730
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 41027606) is N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is Cc1ccc(Cn2nnc3c(SCC(=O)Nc4ccc(Br)cc4)ncnc32)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is BYAXGQJAKYWRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6OS/c1-13-2-4-14(5-3-13)10-27-19-18(25-26-27)20(23-12-22-19)29-11-17(28)24-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H,24,28).
What are the key properties of N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 469.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 41027606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).