N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

C17H19N5S — CID 3954289

IUPACN,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCN(C)c1ccc(C2CC(c3cccs3)Nc3ncnn32)cc1
InChIInChI=1S/C17H19N5S/c1-21(2)13-7-5-12(6-8-13)15-10-14(16-4-3-9-23-16)20-17-18-11-19-22(15)17/h3-9,11,14-15H,10H2,1-2H3,(H,18,19,20)
InChIKeyOLEVJJXTKBJNDN-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.55
Rot. Bonds3

About N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (PubChem CID 3954289) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
PubChem CID3954289
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC NameN,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCN(C)c1ccc(C2CC(c3cccs3)Nc3ncnn32)cc1
InChIInChI=1S/C17H19N5S/c1-21(2)13-7-5-12(6-8-13)15-10-14(16-4-3-9-23-16)20-17-18-11-19-22(15)17/h3-9,11,14-15H,10H2,1-2H3,(H,18,19,20)
InChIKeyOLEVJJXTKBJNDN-UHFFFAOYSA-N
XLogP3.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (CID 3954289) is N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is CN(C)c1ccc(C2CC(c3cccs3)Nc3ncnn32)cc1.
What is the InChIKey of N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The InChIKey is OLEVJJXTKBJNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-21(2)13-7-5-12(6-8-13)15-10-14(16-4-3-9-23-16)20-17-18-11-19-22(15)17/h3-9,11,14-15H,10H2,1-2H3,(H,18,19,20).
What are the key properties of N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline has a molecular weight of 325.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is sourced from PubChem (CID 3954289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).