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

C13H18N6O2 — CID 103126798

IUPACmethyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cncn2C)c1C1CCCN1
InChIInChI=1S/C13H18N6O2/c1-18-8-14-6-9(18)7-19-12(10-4-3-5-15-10)11(16-17-19)13(20)21-2/h6,8,10,15H,3-5,7H2,1-2H3
InChIKeyFDOWNOXVFWMPAX-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.27
Rot. Bonds4

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

methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126798) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126798
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Namemethyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cncn2C)c1C1CCCN1
InChIInChI=1S/C13H18N6O2/c1-18-8-14-6-9(18)7-19-12(10-4-3-5-15-10)11(16-17-19)13(20)21-2/h6,8,10,15H,3-5,7H2,1-2H3
InChIKeyFDOWNOXVFWMPAX-UHFFFAOYSA-N
XLogP0.27
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126600
methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103113440
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate
CID 104942728
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103123641

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126798) is methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cncn2C)c1C1CCCN1.
What is the InChIKey of methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is FDOWNOXVFWMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-18-8-14-6-9(18)7-19-12(10-4-3-5-15-10)11(16-17-19)13(20)21-2/h6,8,10,15H,3-5,7H2,1-2H3.
What are the key properties of methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 290.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).