2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate

C15H22N6O6 — CID 164728426

IUPAC2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate
SMILESCC(=O)OCCOC(=O)c1cn(CC(CO)(CO)Cn2cc(C)nn2)nn1
InChIInChI=1S/C15H22N6O6/c1-11-5-20(18-16-11)7-15(9-22,10-23)8-21-6-13(17-19-21)14(25)27-4-3-26-12(2)24/h5-6,22-23H,3-4,7-10H2,1-2H3
InChIKeyKRHUNGUQVWJOAU-UHFFFAOYSA-N
MW382.38 g/mol
LogP-1.43
Rot. Bonds10

About 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate

2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate (PubChem CID 164728426) has the molecular formula C15H22N6O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate
PubChem CID164728426
Molecular FormulaC15H22N6O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate
SMILESCC(=O)OCCOC(=O)c1cn(CC(CO)(CO)Cn2cc(C)nn2)nn1
InChIInChI=1S/C15H22N6O6/c1-11-5-20(18-16-11)7-15(9-22,10-23)8-21-6-13(17-19-21)14(25)27-4-3-26-12(2)24/h5-6,22-23H,3-4,7-10H2,1-2H3
InChIKeyKRHUNGUQVWJOAU-UHFFFAOYSA-N
XLogP-1.43
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate
CID 59986946
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
CID 172563594

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate?
The IUPAC name of 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate (CID 164728426) is 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate?
The canonical SMILES for 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate is CC(=O)OCCOC(=O)c1cn(CC(CO)(CO)Cn2cc(C)nn2)nn1.
What is the InChIKey of 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate?
The InChIKey is KRHUNGUQVWJOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O6/c1-11-5-20(18-16-11)7-15(9-22,10-23)8-21-6-13(17-19-21)14(25)27-4-3-26-12(2)24/h5-6,22-23H,3-4,7-10H2,1-2H3.
What are the key properties of 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate?
2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate has a molecular weight of 382.38 g/mol, XLogP of -1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate is sourced from PubChem (CID 164728426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).