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

C9H8N6S — CID 3228117

IUPAC2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1cnccn1
InChIInChI=1S/C9H8N6S/c1-15-8(7-6-11-3-4-12-7)13-14-9(15)16-5-2-10/h3-4,6H,5H2,1H3
InChIKeyJWQMGGAZECMBAJ-UHFFFAOYSA-N
MW232.27 g/mol
LogP0.89
Rot. Bonds3

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

2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 3228117) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID3228117
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1cnccn1
InChIInChI=1S/C9H8N6S/c1-15-8(7-6-11-3-4-12-7)13-14-9(15)16-5-2-10/h3-4,6H,5H2,1H3
InChIKeyJWQMGGAZECMBAJ-UHFFFAOYSA-N
XLogP0.89
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-pyrazine
CID 655445
Methylethyl 2-(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-ylthio)acetate
CID 936297
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
4-Prop-2-enylsulfanyl-6-propylimidazo[1,5-d][1,2,4]triazine
CID 13548780
6-Methyl-4-prop-2-enylsulfanylimidazo[1,5-d][1,2,4]triazine
CID 13548788

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 3228117) is 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is Cn1c(SCC#N)nnc1-c1cnccn1.
What is the InChIKey of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is JWQMGGAZECMBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c1-15-8(7-6-11-3-4-12-7)13-14-9(15)16-5-2-10/h3-4,6H,5H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 232.27 g/mol, XLogP of 0.89, 3 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]acetonitrile is sourced from PubChem (CID 3228117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).