3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C18H20ClN5O — CID 139347459

IUPAC3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCCN(CC)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C18H20ClN5O/c1-3-22(4-2)18(25)23-10-11-24-16(20-21-17(24)13-23)9-8-14-6-5-7-15(19)12-14/h5-7,12H,3-4,10-11,13H2,1-2H3
InChIKeyXDIJQVMTOKGSHT-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.61
Rot. Bonds2

About 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 139347459) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID139347459
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCCN(CC)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C18H20ClN5O/c1-3-22(4-2)18(25)23-10-11-24-16(20-21-17(24)13-23)9-8-14-6-5-7-15(19)12-14/h5-7,12H,3-4,10-11,13H2,1-2H3
InChIKeyXDIJQVMTOKGSHT-UHFFFAOYSA-N
XLogP2.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide 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 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 139347459) is 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CCN(CC)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is XDIJQVMTOKGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-3-22(4-2)18(25)23-10-11-24-16(20-21-17(24)13-23)9-8-14-6-5-7-15(19)12-14/h5-7,12H,3-4,10-11,13H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 357.85 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).