2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

C14H14ClFN4O — CID 53193553

IUPAC2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C14H14ClFN4O/c1-9-17-18-13-8-19(5-6-20(9)13)14(21)7-10-11(15)3-2-4-12(10)16/h2-4H,5-8H2,1H3
InChIKeyIPHPBIASQFQKCQ-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.96
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 53193553) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID53193553
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C14H14ClFN4O/c1-9-17-18-13-8-19(5-6-20(9)13)14(21)7-10-11(15)3-2-4-12(10)16/h2-4H,5-8H2,1H3
InChIKeyIPHPBIASQFQKCQ-UHFFFAOYSA-N
XLogP1.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 53193553) is 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is Cc1nnc2n1CCN(C(=O)Cc1c(F)cccc1Cl)C2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The InChIKey is IPHPBIASQFQKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c1-9-17-18-13-8-19(5-6-20(9)13)14(21)7-10-11(15)3-2-4-12(10)16/h2-4H,5-8H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 308.74 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 53193553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).