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

C17H18ClN5O — CID 139347453

IUPAC3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCCN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C17H18ClN5O/c1-3-21(2)17(24)22-9-10-23-15(19-20-16(23)12-22)8-7-13-5-4-6-14(18)11-13/h4-6,11H,3,9-10,12H2,1-2H3
InChIKeyCHPSMQRWQRCBHE-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.22
Rot. Bonds1

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

3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 139347453) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID139347453
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCCN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C17H18ClN5O/c1-3-21(2)17(24)22-9-10-23-15(19-20-16(23)12-22)8-7-13-5-4-6-14(18)11-13/h4-6,11H,3,9-10,12H2,1-2H3
InChIKeyCHPSMQRWQRCBHE-UHFFFAOYSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.22
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-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 139347453) is 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-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-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CCN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is CHPSMQRWQRCBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-3-21(2)17(24)22-9-10-23-15(19-20-16(23)12-22)8-7-13-5-4-6-14(18)11-13/h4-6,11H,3,9-10,12H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 343.82 g/mol, XLogP of 2.22, 1 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-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).