[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane

C19H19ClF2N4O2 — CID 158931441

IUPAC[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane
SMILESC.CC(F)(F)c1cccc(C(=O)N2CCn3c(nnc3-c3ccco3)C2)c1Cl
InChIInChI=1S/C18H15ClF2N4O2.CH4/c1-18(20,21)12-5-2-4-11(15(12)19)17(26)24-7-8-25-14(10-24)22-23-16(25)13-6-3-9-27-13;/h2-6,9H,7-8,10H2,1H3;1H4
InChIKeyJJCMNNXXVNODPG-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.60
Rot. Bonds3

About [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane

[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane (PubChem CID 158931441) has the molecular formula C19H19ClF2N4O2 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane.

Molecular Properties

Compound Name[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane
PubChem CID158931441
Molecular FormulaC19H19ClF2N4O2
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane
SMILESC.CC(F)(F)c1cccc(C(=O)N2CCn3c(nnc3-c3ccco3)C2)c1Cl
InChIInChI=1S/C18H15ClF2N4O2.CH4/c1-18(20,21)12-5-2-4-11(15(12)19)17(26)24-7-8-25-14(10-24)22-23-16(25)13-6-3-9-27-13;/h2-6,9H,7-8,10H2,1H3;1H4
InChIKeyJJCMNNXXVNODPG-UHFFFAOYSA-N
XLogP4.60
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane?
The IUPAC name of [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane (CID 158931441) is [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane.
What is the SMILES notation for [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane?
The canonical SMILES for [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane is C.CC(F)(F)c1cccc(C(=O)N2CCn3c(nnc3-c3ccco3)C2)c1Cl.
What is the InChIKey of [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane?
The InChIKey is JJCMNNXXVNODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O2.CH4/c1-18(20,21)12-5-2-4-11(15(12)19)17(26)24-7-8-25-14(10-24)22-23-16(25)13-6-3-9-27-13;/h2-6,9H,7-8,10H2,1H3;1H4.
What are the key properties of [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane?
[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane has a molecular weight of 408.84 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane is sourced from PubChem (CID 158931441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).