N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide

C8H13N5S — CID 115620833

IUPACN-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide
SMILESCCNC(=S)N1CCn2cnnc2C1
InChIInChI=1S/C8H13N5S/c1-2-9-8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3,(H,9,14)
InChIKeyRBHJBDWTBYGTBN-UHFFFAOYSA-N
MW211.29 g/mol
LogP-0.01
Rot. Bonds1

About N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide

N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide (PubChem CID 115620833) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide.

Molecular Properties

Compound NameN-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide
PubChem CID115620833
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC NameN-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide
SMILESCCNC(=S)N1CCn2cnnc2C1
InChIInChI=1S/C8H13N5S/c1-2-9-8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3,(H,9,14)
InChIKeyRBHJBDWTBYGTBN-UHFFFAOYSA-N
XLogP-0.01
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide?
The IUPAC name of N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide (CID 115620833) is N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide.
What is the SMILES notation for N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide?
The canonical SMILES for N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide is CCNC(=S)N1CCn2cnnc2C1.
What is the InChIKey of N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide?
The InChIKey is RBHJBDWTBYGTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-2-9-8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3,(H,9,14).
What are the key properties of N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide?
N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioamide is sourced from PubChem (CID 115620833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).