N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C20H25N5OS — CID 20863614

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1
InChIInChI=1S/C20H25N5OS/c1-13-18(14(2)25-20(22-13)23-15(3)24-25)9-10-19(26)21-12-11-16-5-7-17(27-4)8-6-16/h5-8H,9-12H2,1-4H3,(H,21,26)
InChIKeyOAQYHSJKRDFEDU-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.06
Rot. Bonds7

About N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 20863614) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID20863614
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1
InChIInChI=1S/C20H25N5OS/c1-13-18(14(2)25-20(22-13)23-15(3)24-25)9-10-19(26)21-12-11-16-5-7-17(27-4)8-6-16/h5-8H,9-12H2,1-4H3,(H,21,26)
InChIKeyOAQYHSJKRDFEDU-UHFFFAOYSA-N
XLogP3.06
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
CID 23603039
N-[(4-fluorophenyl)methyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863605
N-(2-methoxyethyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863617
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444
N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dichlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46255757
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538607
N-(4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863583
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 17426060
3-(methylamino)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115153341
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17415772
N-(3-chloro-4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863596

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 20863614) is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CSc1ccc(CCNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is OAQYHSJKRDFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-13-18(14(2)25-20(22-13)23-15(3)24-25)9-10-19(26)21-12-11-16-5-7-17(27-4)8-6-16/h5-8H,9-12H2,1-4H3,(H,21,26).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 383.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 20863614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).