(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C17H21FN4O — CID 163315694

IUPAC(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(-c3ccc(F)cc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C17H21FN4O/c1-4-21-10-15-19-20-16(12-5-7-13(18)8-6-12)22(15)14(17(21)23)9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/t14-/m0/s1
InChIKeyDUXNVDDLJKACCT-AWEZNQCLSA-N
MW316.38 g/mol
LogP3.03
Rot. Bonds4

About (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163315694) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163315694
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(-c3ccc(F)cc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C17H21FN4O/c1-4-21-10-15-19-20-16(12-5-7-13(18)8-6-12)22(15)14(17(21)23)9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/t14-/m0/s1
InChIKeyDUXNVDDLJKACCT-AWEZNQCLSA-N
XLogP3.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163315694) is (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCN1Cc2nnc(-c3ccc(F)cc3)n2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is DUXNVDDLJKACCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-4-21-10-15-19-20-16(12-5-7-13(18)8-6-12)22(15)14(17(21)23)9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 316.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163315694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).