ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate

C12H13N5O3S — CID 116698086

IUPACethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCn3cnnc3C2)cs1
InChIInChI=1S/C12H13N5O3S/c1-2-20-12(19)10-14-8(6-21-10)11(18)16-3-4-17-7-13-15-9(17)5-16/h6-7H,2-5H2,1H3
InChIKeyASPFPXNJRAPZFO-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.57
Rot. Bonds3

About ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate

ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate (PubChem CID 116698086) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
PubChem CID116698086
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Nameethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCn3cnnc3C2)cs1
InChIInChI=1S/C12H13N5O3S/c1-2-20-12(19)10-14-8(6-21-10)11(18)16-3-4-17-7-13-15-9(17)5-16/h6-7H,2-5H2,1H3
InChIKeyASPFPXNJRAPZFO-UHFFFAOYSA-N
XLogP0.57
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanone
CID 136524051
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 4-(3-methoxy-3-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 107394173
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(ethylamino)-2-pyridinyl]methanone
CID 104641550
N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 115622101
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(6-fluoro-2-pyridinyl)methanone
CID 115497926
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate (CID 116698086) is ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCn3cnnc3C2)cs1.
What is the InChIKey of ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate?
The InChIKey is ASPFPXNJRAPZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-20-12(19)10-14-8(6-21-10)11(18)16-3-4-17-7-13-15-9(17)5-16/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).