2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C24H23ClFN5OS — CID 4576813

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc1
InChIInChI=1S/C24H23ClFN5OS/c1-4-16-8-10-17(11-9-16)28-22(32)13-33-24-29-23-27-14(2)18(15(3)31(23)30-24)12-19-20(25)6-5-7-21(19)26/h5-11H,4,12-13H2,1-3H3,(H,28,32)
InChIKeyAKYFIQSATYHPIG-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.42
Rot. Bonds7

About 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 4576813) has the molecular formula C24H23ClFN5OS and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID4576813
Molecular FormulaC24H23ClFN5OS
Molecular Weight484.00 g/mol
Exact Mass483.13
IUPAC Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc1
InChIInChI=1S/C24H23ClFN5OS/c1-4-16-8-10-17(11-9-16)28-22(32)13-33-24-29-23-27-14(2)18(15(3)31(23)30-24)12-19-20(25)6-5-7-21(19)26/h5-11H,4,12-13H2,1-3H3,(H,28,32)
InChIKeyAKYFIQSATYHPIG-UHFFFAOYSA-N
XLogP5.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3511413
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4606185
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 4576943
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4060915
N-(4-bromophenyl)-2-[[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 5059563
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3622760
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4072420
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4148721
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5059571
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3584217
N-(3-chlorophenyl)-2-[[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 4282166

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 4576813) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc1.
What is the InChIKey of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is AKYFIQSATYHPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5OS/c1-4-16-8-10-17(11-9-16)28-22(32)13-33-24-29-23-27-14(2)18(15(3)31(23)30-24)12-19-20(25)6-5-7-21(19)26/h5-11H,4,12-13H2,1-3H3,(H,28,32).
What are the key properties of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 484.00 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 4576813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).