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

C24H23ClFN5OS — CID 4576945

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H23ClFN5OS/c1-15-18(13-19-20(25)9-6-10-21(19)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-4-3-5-8-17/h3-10H,11-14H2,1-2H3,(H,27,32)
InChIKeyCDCLDLYRQZIFQY-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.58
Rot. Bonds8

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

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4576945) 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-(2-phenylethyl)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-(2-phenylethyl)acetamide
PubChem CID4576945
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-(2-phenylethyl)acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H23ClFN5OS/c1-15-18(13-19-20(25)9-6-10-21(19)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-4-3-5-8-17/h3-10H,11-14H2,1-2H3,(H,27,32)
InChIKeyCDCLDLYRQZIFQY-UHFFFAOYSA-N
XLogP4.58
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(2-phenylethyl)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-(2-phenylethyl)acetamide (CID 4576945) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)acetamide is Cc1nc2nc(SCC(=O)NCCc3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl.
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-(2-phenylethyl)acetamide?
The InChIKey is CDCLDLYRQZIFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5OS/c1-15-18(13-19-20(25)9-6-10-21(19)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-4-3-5-8-17/h3-10H,11-14H2,1-2H3,(H,27,32).
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-(2-phenylethyl)acetamide?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 484.00 g/mol, XLogP of 4.58, 8 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 4576945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).