methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate

C10H10BrN3O2S — CID 106463173

IUPACmethyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1c(Br)nnn1C
InChIInChI=1S/C10H10BrN3O2S/c1-5-4-17-8(10(15)16-3)6(5)7-9(11)12-13-14(7)2/h4H,1-3H3
InChIKeyMKJAHJPFWMYTBF-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.40
Rot. Bonds2

About methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate

methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate (PubChem CID 106463173) has the molecular formula C10H10BrN3O2S and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
PubChem CID106463173
Molecular FormulaC10H10BrN3O2S
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC Namemethyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1c(Br)nnn1C
InChIInChI=1S/C10H10BrN3O2S/c1-5-4-17-8(10(15)16-3)6(5)7-9(11)12-13-14(7)2/h4H,1-3H3
InChIKeyMKJAHJPFWMYTBF-UHFFFAOYSA-N
XLogP2.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 56694840
methyl 4-methyl-3-(2-propan-2-ylpyrazol-3-yl)thiophene-2-carboxylate
CID 114197753
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173186
4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
methyl 3-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522778
methyl 4-methyl-3-(2-sulfanylidene-1H-pyrazin-3-yl)thiophene-2-carboxylate
CID 106522822
methyl 4-methyl-3-(6-sulfanylidene-1H-pyrazin-2-yl)thiophene-2-carboxylate
CID 106522793

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate (CID 106463173) is methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1c(Br)nnn1C.
What is the InChIKey of methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is MKJAHJPFWMYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S/c1-5-4-17-8(10(15)16-3)6(5)7-9(11)12-13-14(7)2/h4H,1-3H3.
What are the key properties of methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate?
methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 106463173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).