(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

C14H19N5OS — CID 41354283

IUPAC(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nc2ncccn2n1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19N5OS/c1-11(12(20)18-8-4-2-3-5-9-18)21-14-16-13-15-7-6-10-19(13)17-14/h6-7,10-11H,2-5,8-9H2,1H3/t11-/m1/s1
InChIKeyWKSCQYBRQIGIHT-LLVKDONJSA-N
MW305.41 g/mol
LogP2.01
Rot. Bonds3

About (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (PubChem CID 41354283) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
PubChem CID41354283
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nc2ncccn2n1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19N5OS/c1-11(12(20)18-8-4-2-3-5-9-18)21-14-16-13-15-7-6-10-19(13)17-14/h6-7,10-11H,2-5,8-9H2,1H3/t11-/m1/s1
InChIKeyWKSCQYBRQIGIHT-LLVKDONJSA-N
XLogP2.01
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (CID 41354283) is (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is C[C@@H](Sc1nc2ncccn2n1)C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The InChIKey is WKSCQYBRQIGIHT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-11(12(20)18-8-4-2-3-5-9-18)21-14-16-13-15-7-6-10-19(13)17-14/h6-7,10-11H,2-5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one has a molecular weight of 305.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41354283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).