(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

C19H25N5O3 — CID 154580159

IUPAC(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nnn2c1C(=O)N[C@@H](CC(C)C)C2
InChIInChI=1S/C19H25N5O3/c1-4-27-15-8-6-5-7-13(15)10-20-18(25)16-17-19(26)21-14(9-12(2)3)11-24(17)23-22-16/h5-8,12,14H,4,9-11H2,1-3H3,(H,20,25)(H,21,26)/t14-/m0/s1
InChIKeyPEYKXGTWGWMMBV-AWEZNQCLSA-N
MW371.44 g/mol
LogP1.76
Rot. Bonds7

About (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154580159) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154580159
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nnn2c1C(=O)N[C@@H](CC(C)C)C2
InChIInChI=1S/C19H25N5O3/c1-4-27-15-8-6-5-7-13(15)10-20-18(25)16-17-19(26)21-14(9-12(2)3)11-24(17)23-22-16/h5-8,12,14H,4,9-11H2,1-3H3,(H,20,25)(H,21,26)/t14-/m0/s1
InChIKeyPEYKXGTWGWMMBV-AWEZNQCLSA-N
XLogP1.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154580159) is (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is CCOc1ccccc1CNC(=O)c1nnn2c1C(=O)N[C@@H](CC(C)C)C2.
What is the InChIKey of (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is PEYKXGTWGWMMBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-27-15-8-6-5-7-13(15)10-20-18(25)16-17-19(26)21-14(9-12(2)3)11-24(17)23-22-16/h5-8,12,14H,4,9-11H2,1-3H3,(H,20,25)(H,21,26)/t14-/m0/s1.
What are the key properties of (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2-ethoxyphenyl)methyl]-6-(2-methylpropyl)-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154580159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).