2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide

C18H22N6OS — CID 17405103

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H22N6OS/c1-12-15(13(2)24-18(21-12)22-17(19)23-24)10-16(25)20-8-9-26-11-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H2,19,23)(H,20,25)
InChIKeyCYAHDJYMEJTMHW-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.92
Rot. Bonds7

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide (PubChem CID 17405103) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide
PubChem CID17405103
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H22N6OS/c1-12-15(13(2)24-18(21-12)22-17(19)23-24)10-16(25)20-8-9-26-11-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H2,19,23)(H,20,25)
InChIKeyCYAHDJYMEJTMHW-UHFFFAOYSA-N
XLogP1.92
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanylethyl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 27861043
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 55518875
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17410046
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 24551138
3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587612
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 17415546
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-phenylpropyl)acetamide
CID 27826614
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(diethylaminomethyl)phenyl]methyl]acetamide
CID 24551090
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55869468
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-fluorophenyl)-2-methylpropyl]acetamide
CID 47091745
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 55932497
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 27848690

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide (CID 17405103) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide is Cc1nc2nc(N)nn2c(C)c1CC(=O)NCCSCc1ccccc1.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide?
The InChIKey is CYAHDJYMEJTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-12-15(13(2)24-18(21-12)22-17(19)23-24)10-16(25)20-8-9-26-11-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H2,19,23)(H,20,25).
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide has a molecular weight of 370.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide is sourced from PubChem (CID 17405103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).