(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C15H16F3N5O — CID 11441300

IUPAC(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H16F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4,6,8,10H,1-3,5,7,19H2/t10-/m1/s1
InChIKeyKJXVBDNOXKGFEH-SNVBAGLBSA-N
MW339.32 g/mol
LogP1.00
Rot. Bonds4

About (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 11441300) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID11441300
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H16F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4,6,8,10H,1-3,5,7,19H2/t10-/m1/s1
InChIKeyKJXVBDNOXKGFEH-SNVBAGLBSA-N
XLogP1.00
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 11441300) is (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is KJXVBDNOXKGFEH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-11-6-13(18)12(17)4-9(11)3-10(19)5-15(24)22-1-2-23-8-20-21-14(23)7-22/h4,6,8,10H,1-3,5,7,19H2/t10-/m1/s1.
What are the key properties of (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 339.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 11441300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).