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

C13H14ClFN4 — CID 53193662

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2n1CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C13H14ClFN4/c1-9-16-17-13-8-18(5-6-19(9)13)7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3
InChIKeyZYPNHLGYZZMXFI-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.39
Rot. Bonds2

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

7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 53193662) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID53193662
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2n1CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C13H14ClFN4/c1-9-16-17-13-8-18(5-6-19(9)13)7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3
InChIKeyZYPNHLGYZZMXFI-UHFFFAOYSA-N
XLogP2.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 53193662) is 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Cc1nnc2n1CCN(Cc1c(F)cccc1Cl)C2.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ZYPNHLGYZZMXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-9-16-17-13-8-18(5-6-19(9)13)7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 280.73 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 53193662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).