2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide

C13H15N7OS — CID 97381588

IUPAC2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESN#CCC(=O)NCc1nnc2n1CCN(Cc1nccs1)C2
InChIInChI=1S/C13H15N7OS/c14-2-1-12(21)16-7-10-17-18-11-8-19(4-5-20(10)11)9-13-15-3-6-22-13/h3,6H,1,4-5,7-9H2,(H,16,21)
InChIKeyNYICQJMVMBHFPD-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.28
Rot. Bonds5

About 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide

2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (PubChem CID 97381588) has the molecular formula C13H15N7OS and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
PubChem CID97381588
Molecular FormulaC13H15N7OS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESN#CCC(=O)NCc1nnc2n1CCN(Cc1nccs1)C2
InChIInChI=1S/C13H15N7OS/c14-2-1-12(21)16-7-10-17-18-11-8-19(4-5-20(10)11)9-13-15-3-6-22-13/h3,6H,1,4-5,7-9H2,(H,16,21)
InChIKeyNYICQJMVMBHFPD-UHFFFAOYSA-N
XLogP0.28
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (CID 97381588) is 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide is N#CCC(=O)NCc1nnc2n1CCN(Cc1nccs1)C2.
What is the InChIKey of 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
The InChIKey is NYICQJMVMBHFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7OS/c14-2-1-12(21)16-7-10-17-18-11-8-19(4-5-20(10)11)9-13-15-3-6-22-13/h3,6H,1,4-5,7-9H2,(H,16,21).
What are the key properties of 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide has a molecular weight of 317.38 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide is sourced from PubChem (CID 97381588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).