(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C15H21N5O2S — CID 165427884

IUPAC(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)c1nnc2n1[C@@H](C)CN(c1ccc(S(C)(=O)=O)cn1)C2
InChIInChI=1S/C15H21N5O2S/c1-10(2)15-18-17-14-9-19(8-11(3)20(14)15)13-6-5-12(7-16-13)23(4,21)22/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyXMZFLMOVOZKFEQ-NSHDSACASA-N
MW335.43 g/mol
LogP1.78
Rot. Bonds3

About (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 165427884) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID165427884
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)c1nnc2n1[C@@H](C)CN(c1ccc(S(C)(=O)=O)cn1)C2
InChIInChI=1S/C15H21N5O2S/c1-10(2)15-18-17-14-9-19(8-11(3)20(14)15)13-6-5-12(7-16-13)23(4,21)22/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyXMZFLMOVOZKFEQ-NSHDSACASA-N
XLogP1.78
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 165427884) is (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)c1nnc2n1[C@@H](C)CN(c1ccc(S(C)(=O)=O)cn1)C2.
What is the InChIKey of (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is XMZFLMOVOZKFEQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10(2)15-18-17-14-9-19(8-11(3)20(14)15)13-6-5-12(7-16-13)23(4,21)22/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
(5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 335.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-7-(5-methylsulfonyl-2-pyridinyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 165427884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).