2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide

C17H18N6OS — CID 5433375

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIInChI=1S/C17H18N6OS/c1-11-9-12(2)23-16(18-11)19-17(22-23)25-10-15(24)21-20-13(3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,21,24)/b20-13+
InChIKeyRVGOYHAGDRPTRB-DEDYPNTBSA-N
MW354.44 g/mol
LogP2.37
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide (PubChem CID 5433375) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide
PubChem CID5433375
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIInChI=1S/C17H18N6OS/c1-11-9-12(2)23-16(18-11)19-17(22-23)25-10-15(24)21-20-13(3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,21,24)/b20-13+
InChIKeyRVGOYHAGDRPTRB-DEDYPNTBSA-N
XLogP2.37
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide (CID 5433375) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide?
The InChIKey is RVGOYHAGDRPTRB-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-11-9-12(2)23-16(18-11)19-17(22-23)25-10-15(24)21-20-13(3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,21,24)/b20-13+.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide is sourced from PubChem (CID 5433375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).