methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate

C13H17N5O2S — CID 103126719

IUPACmethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2csc(C)n2)c1C1CCCN1
InChIInChI=1S/C13H17N5O2S/c1-8-15-9(7-21-8)6-18-12(10-4-3-5-14-10)11(16-17-18)13(19)20-2/h7,10,14H,3-6H2,1-2H3
InChIKeyGFEZNYAOBDYSNW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.30
Rot. Bonds4

About methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126719) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126719
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Namemethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2csc(C)n2)c1C1CCCN1
InChIInChI=1S/C13H17N5O2S/c1-8-15-9(7-21-8)6-18-12(10-4-3-5-14-10)11(16-17-18)13(19)20-2/h7,10,14H,3-6H2,1-2H3
InChIKeyGFEZNYAOBDYSNW-UHFFFAOYSA-N
XLogP1.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
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
5-(methoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643311
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 154750758
N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 61285801
ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
CID 62275614
1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116582673

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126719) is methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2csc(C)n2)c1C1CCCN1.
What is the InChIKey of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is GFEZNYAOBDYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8-15-9(7-21-8)6-18-12(10-4-3-5-14-10)11(16-17-18)13(19)20-2/h7,10,14H,3-6H2,1-2H3.
What are the key properties of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).