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

C20H17ClN6OS — CID 18554449

IUPACN-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C20H17ClN6OS/c21-16-8-6-15(7-9-16)11-27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28)
InChIKeyUIMCOTWDNNECMI-UHFFFAOYSA-N
MW424.92 g/mol
LogP3.33
Rot. Bonds7

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

N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 18554449) has the molecular formula C20H17ClN6OS and a molecular weight of 424.92 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID18554449
Molecular FormulaC20H17ClN6OS
Molecular Weight424.92 g/mol
Exact Mass424.09
IUPAC NameN-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C20H17ClN6OS/c21-16-8-6-15(7-9-16)11-27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28)
InChIKeyUIMCOTWDNNECMI-UHFFFAOYSA-N
XLogP3.33
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 42248779
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
CID 7160765
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
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43955185
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 18554449) is N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is UIMCOTWDNNECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS/c21-16-8-6-15(7-9-16)11-27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28).
What are the key properties of N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 424.92 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 18554449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).