3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C16H10BrF5N4O — CID 146470288

IUPAC3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(C2CC2)c1
InChIInChI=1S/C16H10BrF5N4O/c17-15(18,19)14-25-24-13-6-23-12(7-26(13)14)10-4-3-9(27-16(20,21)22)5-11(10)8-1-2-8/h3-8H,1-2H2
InChIKeyYBVRBHUMJXGCSJ-UHFFFAOYSA-N
MW449.18 g/mol
LogP5.01
Rot. Bonds4

About 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 146470288) has the molecular formula C16H10BrF5N4O and a molecular weight of 449.18 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID146470288
Molecular FormulaC16H10BrF5N4O
Molecular Weight449.18 g/mol
Exact Mass448.00
IUPAC Name3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(C2CC2)c1
InChIInChI=1S/C16H10BrF5N4O/c17-15(18,19)14-25-24-13-6-23-12(7-26(13)14)10-4-3-9(27-16(20,21)22)5-11(10)8-1-2-8/h3-8H,1-2H2
InChIKeyYBVRBHUMJXGCSJ-UHFFFAOYSA-N
XLogP5.01
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555663
3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 163884283
3-[ethoxy(difluoro)methyl]-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 147934128
3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 142362306
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(phenylmethoxymethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470305
6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470335
3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470274
6-(4-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555560
3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470334
2-(chloromethyl)-1-cyclopropyl-4-(trifluoromethoxy)benzene
CID 174897462
6-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555490
3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370780

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 146470288) is 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(C2CC2)c1.
What is the InChIKey of 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is YBVRBHUMJXGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF5N4O/c17-15(18,19)14-25-24-13-6-23-12(7-26(13)14)10-4-3-9(27-16(20,21)22)5-11(10)8-1-2-8/h3-8H,1-2H2.
What are the key properties of 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 449.18 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-6-[2-cyclopropyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 146470288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).