7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one

C18H15BrF2N6O2 — CID 137370990

IUPAC7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESC[C@@H](n1ncc2cc(Br)cn2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15BrF2N6O2/c1-11(27-17(28)26-7-12(19)4-14(26)6-23-27)18(29,8-25-10-22-9-24-25)15-3-2-13(20)5-16(15)21/h2-7,9-11,29H,8H2,1H3/t11-,18?/m1/s1
InChIKeyWKSGHNQPQJEFBO-SSJGJQFISA-N
MW465.26 g/mol
LogP2.28
Rot. Bonds5

About 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one

7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 137370990) has the molecular formula C18H15BrF2N6O2 and a molecular weight of 465.26 g/mol. Its IUPAC name is 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID137370990
Molecular FormulaC18H15BrF2N6O2
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC Name7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESC[C@@H](n1ncc2cc(Br)cn2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15BrF2N6O2/c1-11(27-17(28)26-7-12(19)4-14(26)6-23-27)18(29,8-25-10-22-9-24-25)15-3-2-13(20)5-16(15)21/h2-7,9-11,29H,8H2,1H3/t11-,18?/m1/s1
InChIKeyWKSGHNQPQJEFBO-SSJGJQFISA-N
XLogP2.28
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-chlorophenyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 126558470
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 137370910
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 10122185
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
4-bromo-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 68644794
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724
1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 91371100

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 137370990) is 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one is C[C@@H](n1ncc2cc(Br)cn2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is WKSGHNQPQJEFBO-SSJGJQFISA-N. The full InChI is InChI=1S/C18H15BrF2N6O2/c1-11(27-17(28)26-7-12(19)4-14(26)6-23-27)18(29,8-25-10-22-9-24-25)15-3-2-13(20)5-16(15)21/h2-7,9-11,29H,8H2,1H3/t11-,18?/m1/s1.
What are the key properties of 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one?
7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 465.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 137370990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).