3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide

C18H21N5OS — CID 3662761

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(C)n2nc(SCCC(=O)NCCc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5OS/c1-13-12-14(2)23-17(20-13)21-18(22-23)25-11-9-16(24)19-10-8-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeyOZDMRJKECLBZNK-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.58
Rot. Bonds7

About 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide

3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 3662761) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID3662761
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(C)n2nc(SCCC(=O)NCCc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5OS/c1-13-12-14(2)23-17(20-13)21-18(22-23)25-11-9-16(24)19-10-8-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeyOZDMRJKECLBZNK-UHFFFAOYSA-N
XLogP2.58
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide (CID 3662761) is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide is Cc1cc(C)n2nc(SCCC(=O)NCCc3ccccc3)nc2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is OZDMRJKECLBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-12-14(2)23-17(20-13)21-18(22-23)25-11-9-16(24)19-10-8-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 355.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 3662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).