2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H12N6OS — CID 938550

IUPAC2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cnccn1
InChIInChI=1S/C11H12N6OS/c1-2-5-17-10(8-6-13-3-4-14-8)15-16-11(17)19-7-9(12)18/h2-4,6H,1,5,7H2,(H2,12,18)
InChIKeyJRKAXNDPQVZWAJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.50
Rot. Bonds6

About 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 938550) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID938550
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cnccn1
InChIInChI=1S/C11H12N6OS/c1-2-5-17-10(8-6-13-3-4-14-8)15-16-11(17)19-7-9(12)18/h2-4,6H,1,5,7H2,(H2,12,18)
InChIKeyJRKAXNDPQVZWAJ-UHFFFAOYSA-N
XLogP0.50
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(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
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429056
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
1-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}-3,3-dimethyl-2-butanone
CID 937978

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 938550) is 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1-c1cnccn1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JRKAXNDPQVZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-2-5-17-10(8-6-13-3-4-14-8)15-16-11(17)19-7-9(12)18/h2-4,6H,1,5,7H2,(H2,12,18).
What are the key properties of 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 276.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 938550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).