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

C13H17N5OS — CID 97405767

IUPACN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C13H17N5OS/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11/h2-3,6H,4-5,7-9H2,1H3,(H,14,19)
InChIKeyZZQKGKVOYYMOHN-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.99
Rot. Bonds4

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

N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (PubChem CID 97405767) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
PubChem CID97405767
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C13H17N5OS/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11/h2-3,6H,4-5,7-9H2,1H3,(H,14,19)
InChIKeyZZQKGKVOYYMOHN-UHFFFAOYSA-N
XLogP0.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide (CID 97405767) is 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 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 N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide is CC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.
What is the InChIKey of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
The InChIKey is ZZQKGKVOYYMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11/h2-3,6H,4-5,7-9H2,1H3,(H,14,19).
What are the key properties of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide?
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 291.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 97405767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).