ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate

C9H11N5O2S — CID 66499436

IUPACethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2nc(SC)nn2c1C
InChIInChI=1S/C9H11N5O2S/c1-4-16-7(15)6-5(2)14-8(12-11-6)10-9(13-14)17-3/h4H2,1-3H3
InChIKeyHPCYSSRKYBNURC-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.73
Rot. Bonds3

About ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 66499436) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID66499436
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Nameethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2nc(SC)nn2c1C
InChIInChI=1S/C9H11N5O2S/c1-4-16-7(15)6-5(2)14-8(12-11-6)10-9(13-14)17-3/h4H2,1-3H3
InChIKeyHPCYSSRKYBNURC-UHFFFAOYSA-N
XLogP0.73
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499393
(4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 66499334
ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 13479938
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 90308818
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide
CID 18164307
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3770734
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 66499436) is ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2nc(SC)nn2c1C.
What is the InChIKey of ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is HPCYSSRKYBNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-4-16-7(15)6-5(2)14-8(12-11-6)10-9(13-14)17-3/h4H2,1-3H3.
What are the key properties of ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 66499436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).