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

C24H23Cl2N5OS — CID 3622436

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C24H23Cl2N5OS/c1-15-20(13-18-5-3-4-6-21(18)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-9-19(25)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,32)
InChIKeyLRZBVVIEMQJLHF-UHFFFAOYSA-N
MW500.46 g/mol
LogP5.09
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3622436) has the molecular formula C24H23Cl2N5OS and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3622436
Molecular FormulaC24H23Cl2N5OS
Molecular Weight500.46 g/mol
Exact Mass499.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C24H23Cl2N5OS/c1-15-20(13-18-5-3-4-6-21(18)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-9-19(25)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,32)
InChIKeyLRZBVVIEMQJLHF-UHFFFAOYSA-N
XLogP5.09
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 55.09
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-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 3622436) is N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is Cc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1ccccc1Cl.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is LRZBVVIEMQJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5OS/c1-15-20(13-18-5-3-4-6-21(18)26)16(2)31-23(28-15)29-24(30-31)33-14-22(32)27-12-11-17-7-9-19(25)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 500.46 g/mol, XLogP of 5.09, 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-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3622436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).