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

C11H12N6OS — CID 3228119

IUPAC2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1cnccn1
InChIInChI=1S/C11H12N6OS/c1-18-6-5-17-10(9-8-13-3-4-14-9)15-16-11(17)19-7-2-12/h3-4,8H,5-7H2,1H3
InChIKeyUXEFRFAAZLPZHY-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.00
Rot. Bonds6

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

2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3228119) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3228119
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1cnccn1
InChIInChI=1S/C11H12N6OS/c1-18-6-5-17-10(9-8-13-3-4-14-9)15-16-11(17)19-7-2-12/h3-4,8H,5-7H2,1H3
InChIKeyUXEFRFAAZLPZHY-UHFFFAOYSA-N
XLogP1.00
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3228119) is 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COCCn1c(SCC#N)nnc1-c1cnccn1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is UXEFRFAAZLPZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-18-6-5-17-10(9-8-13-3-4-14-9)15-16-11(17)19-7-2-12/h3-4,8H,5-7H2,1H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 276.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).