2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H20N8OS — CID 125448429

IUPAC2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CSc3nnc([C@H]4CCCNC4)n3C)cc(=O)n2[nH]1
InChIInChI=1S/C15H20N8OS/c1-9-17-14-18-11(6-12(24)23(14)21-9)8-25-15-20-19-13(22(15)2)10-4-3-5-16-7-10/h6,10,16H,3-5,7-8H2,1-2H3,(H,17,18,21)/t10-/m0/s1
InChIKeyJBTYIZAQCCUHLT-JTQLQIEISA-N
MW360.45 g/mol
LogP0.61
Rot. Bonds4

About 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 125448429) has the molecular formula C15H20N8OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID125448429
Molecular FormulaC15H20N8OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CSc3nnc([C@H]4CCCNC4)n3C)cc(=O)n2[nH]1
InChIInChI=1S/C15H20N8OS/c1-9-17-14-18-11(6-12(24)23(14)21-9)8-25-15-20-19-13(22(15)2)10-4-3-5-16-7-10/h6,10,16H,3-5,7-8H2,1-2H3,(H,17,18,21)/t10-/m0/s1
InChIKeyJBTYIZAQCCUHLT-JTQLQIEISA-N
XLogP0.61
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 125448429) is 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CSc3nnc([C@H]4CCCNC4)n3C)cc(=O)n2[nH]1.
What is the InChIKey of 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JBTYIZAQCCUHLT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N8OS/c1-9-17-14-18-11(6-12(24)23(14)21-9)8-25-15-20-19-13(22(15)2)10-4-3-5-16-7-10/h6,10,16H,3-5,7-8H2,1-2H3,(H,17,18,21)/t10-/m0/s1.
What are the key properties of 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 360.45 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 125448429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).