6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C16H12F4N4 — CID 170286453

IUPAC6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(F)(F)c1nnc2cnc(-c3ccc([C@@H]4CC4(F)F)cc3)cn12
InChIInChI=1S/C16H12F4N4/c1-15(17,18)14-23-22-13-7-21-12(8-24(13)14)10-4-2-9(3-5-10)11-6-16(11,19)20/h2-5,7-8,11H,6H2,1H3/t11-/m0/s1
InChIKeyAZDUBCIFRRDTQG-NSHDSACASA-N
MW336.29 g/mol
LogP4.03
Rot. Bonds3

About 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 170286453) has the molecular formula C16H12F4N4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID170286453
Molecular FormulaC16H12F4N4
Molecular Weight336.29 g/mol
Exact Mass336.10
IUPAC Name6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(F)(F)c1nnc2cnc(-c3ccc([C@@H]4CC4(F)F)cc3)cn12
InChIInChI=1S/C16H12F4N4/c1-15(17,18)14-23-22-13-7-21-12(8-24(13)14)10-4-2-9(3-5-10)11-6-16(11,19)20/h2-5,7-8,11H,6H2,1H3/t11-/m0/s1
InChIKeyAZDUBCIFRRDTQG-NSHDSACASA-N
XLogP4.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 170286453) is 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is CC(F)(F)c1nnc2cnc(-c3ccc([C@@H]4CC4(F)F)cc3)cn12.
What is the InChIKey of 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is AZDUBCIFRRDTQG-NSHDSACASA-N. The full InChI is InChI=1S/C16H12F4N4/c1-15(17,18)14-23-22-13-7-21-12(8-24(13)14)10-4-2-9(3-5-10)11-6-16(11,19)20/h2-5,7-8,11H,6H2,1H3/t11-/m0/s1.
What are the key properties of 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 336.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-2,2-difluorocyclopropyl]phenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 170286453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).