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

C18H16F2N6O2 — CID 126558477

IUPAC3-[(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
SMILESC[C@@H](n1ncc2cccn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N6O2/c1-12(26-17(27)25-6-2-3-14(25)8-22-26)18(28,9-24-11-21-10-23-24)15-5-4-13(19)7-16(15)20/h2-8,10-12,28H,9H2,1H3/t12-,18-/m1/s1
InChIKeyPZQSLNDWQJEZFK-KZULUSFZSA-N
MW386.36 g/mol
LogP1.51
Rot. Bonds5

About 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

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 (PubChem CID 126558477) has the molecular formula C18H16F2N6O2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID126558477
Molecular FormulaC18H16F2N6O2
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name3-[(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
SMILESC[C@@H](n1ncc2cccn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N6O2/c1-12(26-17(27)25-6-2-3-14(25)8-22-26)18(28,9-24-11-21-10-23-24)15-5-4-13(19)7-16(15)20/h2-8,10-12,28H,9H2,1H3/t12-,18-/m1/s1
InChIKeyPZQSLNDWQJEZFK-KZULUSFZSA-N
XLogP1.51
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 126558477) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](n1ncc2cccn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is PZQSLNDWQJEZFK-KZULUSFZSA-N. The full InChI is InChI=1S/C18H16F2N6O2/c1-12(26-17(27)25-6-2-3-14(25)8-22-26)18(28,9-24-11-21-10-23-24)15-5-4-13(19)7-16(15)20/h2-8,10-12,28H,9H2,1H3/t12-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).