2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide

C22H20ClN5OS — CID 4072428

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1nc2nc(SCC(=O)Nc3ccccc3Cl)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C22H20ClN5OS/c1-14-17(12-16-8-4-3-5-9-16)15(2)28-21(24-14)26-22(27-28)30-13-20(29)25-19-11-7-6-10-18(19)23/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyGSSLUHJMZABKGB-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.72
Rot. Bonds6

About 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 4072428) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID4072428
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1nc2nc(SCC(=O)Nc3ccccc3Cl)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C22H20ClN5OS/c1-14-17(12-16-8-4-3-5-9-16)15(2)28-21(24-14)26-22(27-28)30-13-20(29)25-19-11-7-6-10-18(19)23/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyGSSLUHJMZABKGB-UHFFFAOYSA-N
XLogP4.72
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
N-(2-Chloro-5-trifluoromethyl-phenyl)-2-[5-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 647497
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
2-[[6-(4-Chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7217440
2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 16299919
N-(3-methylphenyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 17172680
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249322
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-phenyl-acetamide
CID 1434077
N-(4-{[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}phenyl)acetamide
CID 1996916
2-({5,7-Dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 3278868
2-({6-[(2-Chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 3622435

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (CID 4072428) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is Cc1nc2nc(SCC(=O)Nc3ccccc3Cl)nn2c(C)c1Cc1ccccc1.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is GSSLUHJMZABKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-14-17(12-16-8-4-3-5-9-16)15(2)28-21(24-14)26-22(27-28)30-13-20(29)25-19-11-7-6-10-18(19)23/h3-11H,12-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 437.96 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 4072428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).