[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone

C18H18ClN5O — CID 139347489

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)6-7-16-20-21-17-13-23(10-11-24(16)17)18(25)22-8-1-2-9-22/h3-5,12H,1-2,8-11,13H2
InChIKeyGMTNGAFYUHMBBB-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.36
Rot. Bonds

About [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone

[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 139347489) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID139347489
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1
InChIInChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)6-7-16-20-21-17-13-23(10-11-24(16)17)18(25)22-8-1-2-9-22/h3-5,12H,1-2,8-11,13H2
InChIKeyGMTNGAFYUHMBBB-UHFFFAOYSA-N
XLogP2.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.36
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]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone (CID 139347489) is [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GMTNGAFYUHMBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)6-7-16-20-21-17-13-23(10-11-24(16)17)18(25)22-8-1-2-9-22/h3-5,12H,1-2,8-11,13H2.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 355.83 g/mol, XLogP of 2.36, 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]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 139347489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).