2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C17H21N5O2S — CID 73330060

IUPAC2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCC1=C(C)N2C(SCC(=O)NCCc3ccccc3)=NNC2NC1=O
InChIInChI=1S/C17H21N5O2S/c1-11-12(2)22-16(19-15(11)24)20-21-17(22)25-10-14(23)18-9-8-13-6-4-3-5-7-13/h3-7,16,20H,8-10H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyUKEQKOOXSBZCNK-UHFFFAOYSA-N
MW359.46 g/mol
LogP0.96
Rot. Bonds5

About 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 73330060) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID73330060
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCC1=C(C)N2C(SCC(=O)NCCc3ccccc3)=NNC2NC1=O
InChIInChI=1S/C17H21N5O2S/c1-11-12(2)22-16(19-15(11)24)20-21-17(22)25-10-14(23)18-9-8-13-6-4-3-5-7-13/h3-7,16,20H,8-10H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyUKEQKOOXSBZCNK-UHFFFAOYSA-N
XLogP0.96
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 73330060) is 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is CC1=C(C)N2C(SCC(=O)NCCc3ccccc3)=NNC2NC1=O.
What is the InChIKey of 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is UKEQKOOXSBZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-12(2)22-16(19-15(11)24)20-21-17(22)25-10-14(23)18-9-8-13-6-4-3-5-7-13/h3-7,16,20H,8-10H2,1-2H3,(H,18,23)(H,19,24).
What are the key properties of 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 359.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-7-oxo-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 73330060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).