2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C13H16N6OS — CID 1429056

IUPAC2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCC2)nnc1-c1cnccn1
InChIInChI=1S/C13H16N6OS/c1-18-12(10-8-14-4-5-15-10)16-17-13(18)21-9-11(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyHOQZGZFYOGWZLQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.99
Rot. Bonds4

About 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1429056) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1429056
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCC2)nnc1-c1cnccn1
InChIInChI=1S/C13H16N6OS/c1-18-12(10-8-14-4-5-15-10)16-17-13(18)21-9-11(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyHOQZGZFYOGWZLQ-UHFFFAOYSA-N
XLogP0.99
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-{[4-(prop-2-en-1-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938550
Methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 645359
1-[3-(3-Methylsulfanyl-5-pyrazin-2-yl-[1,2,4]triazol-4-yl)-propyl]-pyrrolidin-2-one
CID 645648
2-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyrazine
CID 655445
2-(4-Methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 656073
Methylethyl 2-(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-ylthio)acetate
CID 936297
2-({4-Methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-3-YL}sulfanyl)-1-(pyrrolidin-1-YL)ethanone
CID 1429070
(4-Methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 3228117
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 931770
N-methyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1435268
N,N-Dimethyl-2-(4-methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1429063
N-tert-Butyl-2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2482319

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1429056) is 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1c(SCC(=O)N2CCCC2)nnc1-c1cnccn1.
What is the InChIKey of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HOQZGZFYOGWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-18-12(10-8-14-4-5-15-10)16-17-13(18)21-9-11(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 304.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1429056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).