N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C19H24N6OS — CID 2339896

IUPACN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C19H24N6OS/c1-5-24(6-2)16-9-7-15(8-10-16)21-17(26)12-27-19-23-22-18-20-13(3)11-14(4)25(18)19/h7-11H,5-6,12H2,1-4H3,(H,21,26)
InChIKeyRLGUYNPSVBNIDY-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.32
Rot. Bonds7

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

N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 2339896) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID2339896
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC NameN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C19H24N6OS/c1-5-24(6-2)16-9-7-15(8-10-16)21-17(26)12-27-19-23-22-18-20-13(3)11-14(4)25(18)19/h7-11H,5-6,12H2,1-4H3,(H,21,26)
InChIKeyRLGUYNPSVBNIDY-UHFFFAOYSA-N
XLogP3.32
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 2339896) is N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is RLGUYNPSVBNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-5-24(6-2)16-9-7-15(8-10-16)21-17(26)12-27-19-23-22-18-20-13(3)11-14(4)25(18)19/h7-11H,5-6,12H2,1-4H3,(H,21,26).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2339896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).