2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone

C13H17N5O2S — CID 1086628

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n2c(SCC(=O)N3CCOCC3)nnc2n1
InChIInChI=1S/C13H17N5O2S/c1-9-7-10(2)18-12(14-9)15-16-13(18)21-8-11(19)17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3
InChIKeyQJOPITZBAJIECW-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.69
Rot. Bonds3

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1086628) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1086628
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n2c(SCC(=O)N3CCOCC3)nnc2n1
InChIInChI=1S/C13H17N5O2S/c1-9-7-10(2)18-12(14-9)15-16-13(18)21-8-11(19)17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3
InChIKeyQJOPITZBAJIECW-UHFFFAOYSA-N
XLogP0.69
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 1086628) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1cc(C)n2c(SCC(=O)N3CCOCC3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is QJOPITZBAJIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-7-10(2)18-12(14-9)15-16-13(18)21-8-11(19)17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 307.38 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1086628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).