[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone

C13H19N7O — CID 164696986

IUPAC[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1
InChIInChI=1S/C13H19N7O/c1-7(2)12-17-15-10-6-19(5-8(3)20(10)12)13(21)11-9(4)14-18-16-11/h7-8H,5-6H2,1-4H3,(H,14,16,18)/t8-/m0/s1
InChIKeyWEPRAQCQNZQKII-QMMMGPOBSA-N
MW289.34 g/mol
LogP1.05
Rot. Bonds2

About [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone

[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone (PubChem CID 164696986) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone
PubChem CID164696986
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1
InChIInChI=1S/C13H19N7O/c1-7(2)12-17-15-10-6-19(5-8(3)20(10)12)13(21)11-9(4)14-18-16-11/h7-8H,5-6H2,1-4H3,(H,14,16,18)/t8-/m0/s1
InChIKeyWEPRAQCQNZQKII-QMMMGPOBSA-N
XLogP1.05
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The IUPAC name of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone (CID 164696986) is [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone.
What is the SMILES notation for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The canonical SMILES for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone is Cc1n[nH]nc1C(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1.
What is the InChIKey of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The InChIKey is WEPRAQCQNZQKII-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N7O/c1-7(2)12-17-15-10-6-19(5-8(3)20(10)12)13(21)11-9(4)14-18-16-11/h7-8H,5-6H2,1-4H3,(H,14,16,18)/t8-/m0/s1.
What are the key properties of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone?
[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone has a molecular weight of 289.34 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 164696986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).