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

C14H16N6OS — CID 97381586

IUPAC2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESN#CCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C14H16N6OS/c15-4-3-14(21)16-8-12-17-18-13-10-19(5-6-20(12)13)9-11-2-1-7-22-11/h1-2,7H,3,5-6,8-10H2,(H,16,21)
InChIKeyGOTWGQKVSXDQNE-UHFFFAOYSA-N
MW316.39 g/mol
LogP0.89
Rot. Bonds5

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

2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (PubChem CID 97381586) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-cyano-N-[[7-(thiophen-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-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
PubChem CID97381586
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESN#CCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C14H16N6OS/c15-4-3-14(21)16-8-12-17-18-13-10-19(5-6-20(12)13)9-11-2-1-7-22-11/h1-2,7H,3,5-6,8-10H2,(H,16,21)
InChIKeyGOTWGQKVSXDQNE-UHFFFAOYSA-N
XLogP0.89
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[7-(thiophen-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-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (CID 97381586) is 2-cyano-N-[[7-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide is N#CCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.
What is the InChIKey of 2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
The InChIKey is GOTWGQKVSXDQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c15-4-3-14(21)16-8-12-17-18-13-10-19(5-6-20(12)13)9-11-2-1-7-22-11/h1-2,7H,3,5-6,8-10H2,(H,16,21).
What are the key properties of 2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide has a molecular weight of 316.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide is sourced from PubChem (CID 97381586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).