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

C25H26ClN5OS — CID 15987919

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C25H26ClN5OS/c1-16-6-4-5-7-20(16)14-22-17(2)28-24-29-25(30-31(24)18(22)3)33-15-23(32)27-13-12-19-8-10-21(26)11-9-19/h4-11H,12-15H2,1-3H3,(H,27,32)
InChIKeyPBUOBUJMCMXORW-UHFFFAOYSA-N
MW480.04 g/mol
LogP4.74
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 15987919) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID15987919
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C25H26ClN5OS/c1-16-6-4-5-7-20(16)14-22-17(2)28-24-29-25(30-31(24)18(22)3)33-15-23(32)27-13-12-19-8-10-21(26)11-9-19/h4-11H,12-15H2,1-3H3,(H,27,32)
InChIKeyPBUOBUJMCMXORW-UHFFFAOYSA-N
XLogP4.74
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 15987919) is N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c1C.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PBUOBUJMCMXORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-16-6-4-5-7-20(16)14-22-17(2)28-24-29-25(30-31(24)18(22)3)33-15-23(32)27-13-12-19-8-10-21(26)11-9-19/h4-11H,12-15H2,1-3H3,(H,27,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 480.04 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 15987919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).