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

C24H20F2N6O2 — CID 126558469

IUPAC3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESC[C@@H](n1ncc2cc(-c3ccccc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H20F2N6O2/c1-16(24(34,13-30-15-27-14-29-30)21-8-7-19(25)10-22(21)26)32-23(33)31-12-18(9-20(31)11-28-32)17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3/t16-,24-/m1/s1
InChIKeyQKNHRPGMXMSXLQ-VOIUYBSRSA-N
MW462.46 g/mol
LogP3.18
Rot. Bonds6

About 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-phenylpyrrolo[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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 126558469) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 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]-7-phenylpyrrolo[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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID126558469
Molecular FormulaC24H20F2N6O2
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESC[C@@H](n1ncc2cc(-c3ccccc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H20F2N6O2/c1-16(24(34,13-30-15-27-14-29-30)21-8-7-19(25)10-22(21)26)32-23(33)31-12-18(9-20(31)11-28-32)17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3/t16-,24-/m1/s1
InChIKeyQKNHRPGMXMSXLQ-VOIUYBSRSA-N
XLogP3.18
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.18
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]-7-phenylpyrrolo[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]-7-phenylpyrrolo[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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one (CID 126558469) is 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-phenylpyrrolo[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]-7-phenylpyrrolo[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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one is C[C@@H](n1ncc2cc(-c3ccccc3)cn2c1=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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is QKNHRPGMXMSXLQ-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c1-16(24(34,13-30-15-27-14-29-30)21-8-7-19(25)10-22(21)26)32-23(33)31-12-18(9-20(31)11-28-32)17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3/t16-,24-/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]-7-phenylpyrrolo[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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 462.46 g/mol, XLogP of 3.18, 6 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]-7-phenylpyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 126558469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).