ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate

C11H10BrF2N3O2S — CID 102645036

IUPACethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2csc(Br)c2)c1C(F)F
InChIInChI=1S/C11H10BrF2N3O2S/c1-2-19-11(18)8-9(10(13)14)17(16-15-8)4-6-3-7(12)20-5-6/h3,5,10H,2,4H2,1H3
InChIKeyDHSPPDKQWDXKJB-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.26
Rot. Bonds5

About ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate

ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate (PubChem CID 102645036) has the molecular formula C11H10BrF2N3O2S and a molecular weight of 366.19 g/mol. Its IUPAC name is ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate
PubChem CID102645036
Molecular FormulaC11H10BrF2N3O2S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Nameethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2csc(Br)c2)c1C(F)F
InChIInChI=1S/C11H10BrF2N3O2S/c1-2-19-11(18)8-9(10(13)14)17(16-15-8)4-6-3-7(12)20-5-6/h3,5,10H,2,4H2,1H3
InChIKeyDHSPPDKQWDXKJB-UHFFFAOYSA-N
XLogP3.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(difluoromethyl)-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxylate
CID 102644898
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate (CID 102645036) is ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2csc(Br)c2)c1C(F)F.
What is the InChIKey of ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate?
The InChIKey is DHSPPDKQWDXKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O2S/c1-2-19-11(18)8-9(10(13)14)17(16-15-8)4-6-3-7(12)20-5-6/h3,5,10H,2,4H2,1H3.
What are the key properties of ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate?
ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate has a molecular weight of 366.19 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 102645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).