2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate

C13H16BrN3O2S — CID 103112821

IUPAC2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1sccc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-8(2)7-19-13(18)12-9(3)17(16-15-12)6-11-10(14)4-5-20-11/h4-5,8H,6-7H2,1-3H3
InChIKeyGXZYPZFGZMONOV-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.27
Rot. Bonds5

About 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate

2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103112821) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103112821
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1sccc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-8(2)7-19-13(18)12-9(3)17(16-15-12)6-11-10(14)4-5-20-11/h4-5,8H,6-7H2,1-3H3
InChIKeyGXZYPZFGZMONOV-UHFFFAOYSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
CID 103112886
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645799
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
CID 103112824

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103112821) is 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1Cc1sccc1Br.
What is the InChIKey of 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is GXZYPZFGZMONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-8(2)7-19-13(18)12-9(3)17(16-15-12)6-11-10(14)4-5-20-11/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 358.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).