methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

C12H18N6O3 — CID 102646292

IUPACmethyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1nnc(C)n1C
InChIInChI=1S/C12H18N6O3/c1-8-13-14-10(17(8)2)7-18-9(5-6-20-3)11(15-16-18)12(19)21-4/h5-7H2,1-4H3
InChIKeyUVIQKNARLSKQCH-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.26
Rot. Bonds6

About methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646292) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646292
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Namemethyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1nnc(C)n1C
InChIInChI=1S/C12H18N6O3/c1-8-13-14-10(17(8)2)7-18-9(5-6-20-3)11(15-16-18)12(19)21-4/h5-7H2,1-4H3
InChIKeyUVIQKNARLSKQCH-UHFFFAOYSA-N
XLogP-0.26
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646292) is methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1Cc1nnc(C)n1C.
What is the InChIKey of methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is UVIQKNARLSKQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-8-13-14-10(17(8)2)7-18-9(5-6-20-3)11(15-16-18)12(19)21-4/h5-7H2,1-4H3.
What are the key properties of methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).