2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C24H25N5O3S — CID 4609317

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1OC
InChIInChI=1S/C24H25N5O3S/c1-15-19(12-17-8-6-5-7-9-17)16(2)29-23(25-15)27-24(28-29)33-14-22(30)26-18-10-11-20(31-3)21(13-18)32-4/h5-11,13H,12,14H2,1-4H3,(H,26,30)
InChIKeyYJSQTSYMRLVDMJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.08
Rot. Bonds8

About 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4609317) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID4609317
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1OC
InChIInChI=1S/C24H25N5O3S/c1-15-19(12-17-8-6-5-7-9-17)16(2)29-23(25-15)27-24(28-29)33-14-22(30)26-18-10-11-20(31-3)21(13-18)32-4/h5-11,13H,12,14H2,1-4H3,(H,26,30)
InChIKeyYJSQTSYMRLVDMJ-UHFFFAOYSA-N
XLogP4.08
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 4609317) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1OC.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is YJSQTSYMRLVDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-15-19(12-17-8-6-5-7-9-17)16(2)29-23(25-15)27-24(28-29)33-14-22(30)26-18-10-11-20(31-3)21(13-18)32-4/h5-11,13H,12,14H2,1-4H3,(H,26,30).
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).