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

C24H22Cl2FN5OS — CID 3622764

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H22Cl2FN5OS/c1-14-18(12-19-20(26)4-3-5-21(19)27)15(2)32-23(29-14)30-24(31-32)34-13-22(33)28-11-10-16-6-8-17(25)9-7-16/h3-9H,10-13H2,1-2H3,(H,28,33)
InChIKeyXQRNRQDGYSVPDA-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.23
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-(4-chlorophenyl)ethyl]acetamide

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 3622764) has the molecular formula C24H22Cl2FN5OS and a molecular weight of 518.45 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-(4-chlorophenyl)ethyl]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-(4-chlorophenyl)ethyl]acetamide
PubChem CID3622764
Molecular FormulaC24H22Cl2FN5OS
Molecular Weight518.45 g/mol
Exact Mass517.09
IUPAC Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H22Cl2FN5OS/c1-14-18(12-19-20(26)4-3-5-21(19)27)15(2)32-23(29-14)30-24(31-32)34-13-22(33)28-11-10-16-6-8-17(25)9-7-16/h3-9H,10-13H2,1-2H3,(H,28,33)
InChIKeyXQRNRQDGYSVPDA-UHFFFAOYSA-N
XLogP5.23
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.23
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-(4-chlorophenyl)ethyl]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-(4-chlorophenyl)ethyl]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-(4-chlorophenyl)ethyl]acetamide (CID 3622764) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]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-(4-chlorophenyl)ethyl]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-(4-chlorophenyl)ethyl]acetamide is Cc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)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-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is XQRNRQDGYSVPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5OS/c1-14-18(12-19-20(26)4-3-5-21(19)27)15(2)32-23(29-14)30-24(31-32)34-13-22(33)28-11-10-16-6-8-17(25)9-7-16/h3-9H,10-13H2,1-2H3,(H,28,33).
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-(4-chlorophenyl)ethyl]acetamide?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 518.45 g/mol, XLogP of 5.23, 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-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 3622764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).