ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

C12H17N5O2S — CID 103111178

IUPACethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2csc(CC)n2)c1CN
InChIInChI=1S/C12H17N5O2S/c1-3-10-14-8(7-20-10)6-17-9(5-13)11(15-16-17)12(18)19-4-2/h7H,3-6,13H2,1-2H3
InChIKeyUKBUIQUINDBEIP-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.98
Rot. Bonds6

About ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 103111178) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID103111178
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Nameethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2csc(CC)n2)c1CN
InChIInChI=1S/C12H17N5O2S/c1-3-10-14-8(7-20-10)6-17-9(5-13)11(15-16-17)12(18)19-4-2/h7H,3-6,13H2,1-2H3
InChIKeyUKBUIQUINDBEIP-UHFFFAOYSA-N
XLogP0.98
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643382
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62053900
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (CID 103111178) is ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2csc(CC)n2)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is UKBUIQUINDBEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-3-10-14-8(7-20-10)6-17-9(5-13)11(15-16-17)12(18)19-4-2/h7H,3-6,13H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 295.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).