3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile

C8H6N6S — CID 23659515

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCn1cnnc1Sc1nccnc1C#N
InChIInChI=1S/C8H6N6S/c1-14-5-12-13-8(14)15-7-6(4-9)10-2-3-11-7/h2-3,5H,1H3
InChIKeyCQMXTVVTMQTULT-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.63
Rot. Bonds2

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 23659515) has the molecular formula C8H6N6S and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID23659515
Molecular FormulaC8H6N6S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCn1cnnc1Sc1nccnc1C#N
InChIInChI=1S/C8H6N6S/c1-14-5-12-13-8(14)15-7-6(4-9)10-2-3-11-7/h2-3,5H,1H3
InChIKeyCQMXTVVTMQTULT-UHFFFAOYSA-N
XLogP0.63
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (CID 23659515) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is Cn1cnnc1Sc1nccnc1C#N.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is CQMXTVVTMQTULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6S/c1-14-5-12-13-8(14)15-7-6(4-9)10-2-3-11-7/h2-3,5H,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 218.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 23659515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).