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

C16H16ClN5O — CID 139347515

IUPAC3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C16H16ClN5O/c1-20(2)16(23)21-8-9-22-14(18-19-15(22)11-21)7-6-12-4-3-5-13(17)10-12/h3-5,10H,8-9,11H2,1-2H3
InChIKeyHXBYPHYBMMGTGQ-UHFFFAOYSA-N
MW329.79 g/mol
LogP1.83
Rot. Bonds

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

3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 139347515) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID139347515
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C16H16ClN5O/c1-20(2)16(23)21-8-9-22-14(18-19-15(22)11-21)7-6-12-4-3-5-13(17)10-12/h3-5,10H,8-9,11H2,1-2H3
InChIKeyHXBYPHYBMMGTGQ-UHFFFAOYSA-N
XLogP1.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-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-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 139347515) is 3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-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-dimethyl-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-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is HXBYPHYBMMGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-20(2)16(23)21-8-9-22-14(18-19-15(22)11-21)7-6-12-4-3-5-13(17)10-12/h3-5,10H,8-9,11H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 329.79 g/mol, XLogP of 1.83, 0 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-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139347515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).