methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate

C14H16N6O2 — CID 139267162

IUPACmethyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCn2nnc3cc(C)c(C)cc32)nn1
InChIInChI=1S/C14H16N6O2/c1-9-6-11-13(7-10(9)2)20(18-15-11)5-4-19-8-12(16-17-19)14(21)22-3/h6-8H,4-5H2,1-3H3
InChIKeyAHGYJZZHVRCJJD-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.13
Rot. Bonds4

About methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate

methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate (PubChem CID 139267162) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate
PubChem CID139267162
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Namemethyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCn2nnc3cc(C)c(C)cc32)nn1
InChIInChI=1S/C14H16N6O2/c1-9-6-11-13(7-10(9)2)20(18-15-11)5-4-19-8-12(16-17-19)14(21)22-3/h6-8H,4-5H2,1-3H3
InChIKeyAHGYJZZHVRCJJD-UHFFFAOYSA-N
XLogP1.13
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate (CID 139267162) is methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCn2nnc3cc(C)c(C)cc32)nn1.
What is the InChIKey of methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate?
The InChIKey is AHGYJZZHVRCJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-9-6-11-13(7-10(9)2)20(18-15-11)5-4-19-8-12(16-17-19)14(21)22-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate?
methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 139267162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).