methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate

C13H15BrN4O2S — CID 103126600

IUPACmethyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(Br)s2)c1C1CCCN1
InChIInChI=1S/C13H15BrN4O2S/c1-20-13(19)11-12(9-3-2-6-15-9)18(17-16-11)7-8-4-5-10(14)21-8/h4-5,9,15H,2-3,6-7H2,1H3
InChIKeyMFWPFLOXCGLRHL-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.36
Rot. Bonds4

About methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126600) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126600
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Namemethyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(Br)s2)c1C1CCCN1
InChIInChI=1S/C13H15BrN4O2S/c1-20-13(19)11-12(9-3-2-6-15-9)18(17-16-11)7-8-4-5-10(14)21-8/h4-5,9,15H,2-3,6-7H2,1H3
InChIKeyMFWPFLOXCGLRHL-UHFFFAOYSA-N
XLogP2.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607
methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106126
methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643932
methyl 5-pyrrolidin-2-ylthiophene-2-carboxylate
CID 130001149
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
2-(5-bromothiophen-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
CID 120575828

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126600) is methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(Br)s2)c1C1CCCN1.
What is the InChIKey of methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is MFWPFLOXCGLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c1-20-13(19)11-12(9-3-2-6-15-9)18(17-16-11)7-8-4-5-10(14)21-8/h4-5,9,15H,2-3,6-7H2,1H3.
What are the key properties of methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).