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

C13H17N5OS — CID 757642

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCCC3)nc2n1
InChIInChI=1S/C13H17N5OS/c1-9-7-10(2)18-12(14-9)15-13(16-18)20-8-11(19)17-5-3-4-6-17/h7H,3-6,8H2,1-2H3
InChIKeyJNLUHJCDBYKMLU-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.46
Rot. Bonds3

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 757642) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID757642
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCCC3)nc2n1
InChIInChI=1S/C13H17N5OS/c1-9-7-10(2)18-12(14-9)15-13(16-18)20-8-11(19)17-5-3-4-6-17/h7H,3-6,8H2,1-2H3
InChIKeyJNLUHJCDBYKMLU-UHFFFAOYSA-N
XLogP1.46
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 757642) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1cc(C)n2nc(SCC(=O)N3CCCC3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JNLUHJCDBYKMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-7-10(2)18-12(14-9)15-13(16-18)20-8-11(19)17-5-3-4-6-17/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 291.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 757642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).