3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C13H14N8O2S — CID 90636457

IUPAC3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCn1nnnc1SCC(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C13H14N8O2S/c1-20-13(17-18-19-20)24-8-11(22)21-5-2-9(7-21)23-12-10(6-14)15-3-4-16-12/h3-4,9H,2,5,7-8H2,1H3
InChIKeyXIVYVNMOMNDAOX-UHFFFAOYSA-N
MW346.38 g/mol
LogP-0.36
Rot. Bonds5

About 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636457) has the molecular formula C13H14N8O2S and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636457
Molecular FormulaC13H14N8O2S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCn1nnnc1SCC(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C13H14N8O2S/c1-20-13(17-18-19-20)24-8-11(22)21-5-2-9(7-21)23-12-10(6-14)15-3-4-16-12/h3-4,9H,2,5,7-8H2,1H3
InChIKeyXIVYVNMOMNDAOX-UHFFFAOYSA-N
XLogP-0.36
TPSA122.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636457) is 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is Cn1nnnc1SCC(=O)N1CCC(Oc2nccnc2C#N)C1.
What is the InChIKey of 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is XIVYVNMOMNDAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O2S/c1-20-13(17-18-19-20)24-8-11(22)21-5-2-9(7-21)23-12-10(6-14)15-3-4-16-12/h3-4,9H,2,5,7-8H2,1H3.
What are the key properties of 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 346.38 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).