5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H17N5OS — CID 53045592

IUPAC5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1C
InChIInChI=1S/C18H17N5OS/c1-11-5-6-13(8-12(11)2)19-10-14-9-16(24)23-18(20-14)21-17(22-23)15-4-3-7-25-15/h3-9,19H,10H2,1-2H3,(H,20,21,22)
InChIKeyVNEURYYLGYQAMV-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.38
Rot. Bonds4

About 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53045592) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53045592
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1C
InChIInChI=1S/C18H17N5OS/c1-11-5-6-13(8-12(11)2)19-10-14-9-16(24)23-18(20-14)21-17(22-23)15-4-3-7-25-15/h3-9,19H,10H2,1-2H3,(H,20,21,22)
InChIKeyVNEURYYLGYQAMV-UHFFFAOYSA-N
XLogP3.38
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53045592) is 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VNEURYYLGYQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-11-5-6-13(8-12(11)2)19-10-14-9-16(24)23-18(20-14)21-17(22-23)15-4-3-7-25-15/h3-9,19H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).