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

C14H19N5OS — CID 3590538

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)n2nc(SC(C)C(=O)N3CCCC3)nc2n1
InChIInChI=1S/C14H19N5OS/c1-9-8-10(2)19-13(15-9)16-14(17-19)21-11(3)12(20)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3
InChIKeyTXWYVDCGIWXMEC-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.84
Rot. Bonds3

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 3590538) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID3590538
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)n2nc(SC(C)C(=O)N3CCCC3)nc2n1
InChIInChI=1S/C14H19N5OS/c1-9-8-10(2)19-13(15-9)16-14(17-19)21-11(3)12(20)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3
InChIKeyTXWYVDCGIWXMEC-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

Acetamide, N-cyclohexyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 719034
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1457998
1-[2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 2091868
1-(3,5-Dimethylpiperidin-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3678360
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4519994
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
Acetic acid, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-, methyl ester
CID 713782
5,7-Dimethyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818173
Acetonitrile, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 2057157
5,7-Dimethyl-2-({[5-(octylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818166
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
6-Amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2094370

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-ylpropan-1-one?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 3590538) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(C)n2nc(SC(C)C(=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-ylpropan-1-one?
The InChIKey is TXWYVDCGIWXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-9-8-10(2)19-13(15-9)16-14(17-19)21-11(3)12(20)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 305.41 g/mol, XLogP of 1.84, 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-ylpropan-1-one is sourced from PubChem (CID 3590538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).