(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid

C15H20N6O2 — CID 172710169

IUPAC(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
SMILESCC1[C@H](C(C)(C)C)n2c(nnc2-c2cnccn2)CN1C(=O)O
InChIInChI=1S/C15H20N6O2/c1-9-12(15(2,3)4)21-11(8-20(9)14(22)23)18-19-13(21)10-7-16-5-6-17-10/h5-7,9,12H,8H2,1-4H3,(H,22,23)/t9?,12-/m1/s1
InChIKeyFDIPERVRGHCOEF-FFFFSGIJSA-N
MW316.37 g/mol
LogP2.20
Rot. Bonds1

About (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid

(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid (PubChem CID 172710169) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
PubChem CID172710169
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
SMILESCC1[C@H](C(C)(C)C)n2c(nnc2-c2cnccn2)CN1C(=O)O
InChIInChI=1S/C15H20N6O2/c1-9-12(15(2,3)4)21-11(8-20(9)14(22)23)18-19-13(21)10-7-16-5-6-17-10/h5-7,9,12H,8H2,1-4H3,(H,22,23)/t9?,12-/m1/s1
InChIKeyFDIPERVRGHCOEF-FFFFSGIJSA-N
XLogP2.20
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid (CID 172710169) is (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid is CC1[C@H](C(C)(C)C)n2c(nnc2-c2cnccn2)CN1C(=O)O.
What is the InChIKey of (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The InChIKey is FDIPERVRGHCOEF-FFFFSGIJSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-9-12(15(2,3)4)21-11(8-20(9)14(22)23)18-19-13(21)10-7-16-5-6-17-10/h5-7,9,12H,8H2,1-4H3,(H,22,23)/t9?,12-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
(5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid has a molecular weight of 316.37 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 172710169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).