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

C24H26N6OS — CID 41027597

IUPACN-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N6OS/c1-3-4-5-18-10-12-20(13-11-18)27-21(31)15-32-24-22-23(25-16-26-24)30(29-28-22)14-19-8-6-17(2)7-9-19/h6-13,16H,3-5,14-15H2,1-2H3,(H,27,31)
InChIKeyILVMDXOGGLMDML-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.65
Rot. Bonds9

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

N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 41027597) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID41027597
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC NameN-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N6OS/c1-3-4-5-18-10-12-20(13-11-18)27-21(31)15-32-24-22-23(25-16-26-24)30(29-28-22)14-19-8-6-17(2)7-9-19/h6-13,16H,3-5,14-15H2,1-2H3,(H,27,31)
InChIKeyILVMDXOGGLMDML-UHFFFAOYSA-N
XLogP4.65
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
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-(3,4-dimethoxyphenyl)acetamide
CID 42248775
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,N-diethylacetamide
CID 7160765
N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 41027597) is N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is CCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is ILVMDXOGGLMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-3-4-5-18-10-12-20(13-11-18)27-21(31)15-32-24-22-23(25-16-26-24)30(29-28-22)14-19-8-6-17(2)7-9-19/h6-13,16H,3-5,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 446.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 41027597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).