methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate

C18H26N4O4 — CID 89437341

IUPACmethyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate
SMILESCCOC(OCC)c1ccc(-c2cn(CC(C)(C)C(=O)OC)nn2)nc1
InChIInChI=1S/C18H26N4O4/c1-6-25-16(26-7-2)13-8-9-14(19-10-13)15-11-22(21-20-15)12-18(3,4)17(23)24-5/h8-11,16H,6-7,12H2,1-5H3
InChIKeyKQOPYPBICZSQBL-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.61
Rot. Bonds9

About methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 89437341) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate
PubChem CID89437341
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Namemethyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate
SMILESCCOC(OCC)c1ccc(-c2cn(CC(C)(C)C(=O)OC)nn2)nc1
InChIInChI=1S/C18H26N4O4/c1-6-25-16(26-7-2)13-8-9-14(19-10-13)15-11-22(21-20-15)12-18(3,4)17(23)24-5/h8-11,16H,6-7,12H2,1-5H3
InChIKeyKQOPYPBICZSQBL-UHFFFAOYSA-N
XLogP2.61
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate (CID 89437341) is methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate is CCOC(OCC)c1ccc(-c2cn(CC(C)(C)C(=O)OC)nn2)nc1.
What is the InChIKey of methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is KQOPYPBICZSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-6-25-16(26-7-2)13-8-9-14(19-10-13)15-11-22(21-20-15)12-18(3,4)17(23)24-5/h8-11,16H,6-7,12H2,1-5H3.
What are the key properties of methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 362.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(diethoxymethyl)-2-pyridinyl]triazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 89437341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).