ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate

C13H16BrN3O2S — CID 103106126

IUPACethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ccc(Br)s1
InChIInChI=1S/C13H16BrN3O2S/c1-3-5-10-12(13(18)19-4-2)15-16-17(10)8-9-6-7-11(14)20-9/h6-7H,3-5,8H2,1-2H3
InChIKeyDGPXGOSGPLSXQF-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.28
Rot. Bonds6

About ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate

ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103106126) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103106126
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Nameethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ccc(Br)s1
InChIInChI=1S/C13H16BrN3O2S/c1-3-5-10-12(13(18)19-4-2)15-16-17(10)8-9-6-7-11(14)20-9/h6-7H,3-5,8H2,1-2H3
InChIKeyDGPXGOSGPLSXQF-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106187
ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate (CID 103106126) is ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1Cc1ccc(Br)s1.
What is the InChIKey of ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is DGPXGOSGPLSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-3-5-10-12(13(18)19-4-2)15-16-17(10)8-9-6-7-11(14)20-9/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate?
ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 358.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).