2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide

C19H15ClN6OS — CID 7163463

IUPAC2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C19H15ClN6OS/c1-12-5-2-3-8-15(12)23-16(27)10-28-19-17-18(21-11-22-19)26(25-24-17)14-7-4-6-13(20)9-14/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyKRLMLIYWUSHEQF-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.90
Rot. Bonds5

About 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 7163463) has the molecular formula C19H15ClN6OS and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID7163463
Molecular FormulaC19H15ClN6OS
Molecular Weight410.89 g/mol
Exact Mass410.07
IUPAC Name2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C19H15ClN6OS/c1-12-5-2-3-8-15(12)23-16(27)10-28-19-17-18(21-11-22-19)26(25-24-17)14-7-4-6-13(20)9-14/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyKRLMLIYWUSHEQF-UHFFFAOYSA-N
XLogP3.90
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
CID 7163468
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7163511
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466
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-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 7163463) is 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is KRLMLIYWUSHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6OS/c1-12-5-2-3-8-15(12)23-16(27)10-28-19-17-18(21-11-22-19)26(25-24-17)14-7-4-6-13(20)9-14/h2-9,11H,10H2,1H3,(H,23,27).
What are the key properties of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 410.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 7163463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).