(1-dodecyltriazol-4-yl)methyl acetate

C17H31N3O2 — CID 162624390

IUPAC(1-dodecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-17(18-19-20)15-22-16(2)21/h14H,3-13,15H2,1-2H3
InChIKeySPWGSUWRTNOUDF-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.26
Rot. Bonds13

About (1-dodecyltriazol-4-yl)methyl acetate

(1-dodecyltriazol-4-yl)methyl acetate (PubChem CID 162624390) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (1-dodecyltriazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(1-dodecyltriazol-4-yl)methyl acetate
PubChem CID162624390
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(1-dodecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-17(18-19-20)15-22-16(2)21/h14H,3-13,15H2,1-2H3
InChIKeySPWGSUWRTNOUDF-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-dodecyltriazol-4-yl)methyl acetate?
The IUPAC name of (1-dodecyltriazol-4-yl)methyl acetate (CID 162624390) is (1-dodecyltriazol-4-yl)methyl acetate.
What is the SMILES notation for (1-dodecyltriazol-4-yl)methyl acetate?
The canonical SMILES for (1-dodecyltriazol-4-yl)methyl acetate is CCCCCCCCCCCCn1cc(COC(C)=O)nn1.
What is the InChIKey of (1-dodecyltriazol-4-yl)methyl acetate?
The InChIKey is SPWGSUWRTNOUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-17(18-19-20)15-22-16(2)21/h14H,3-13,15H2,1-2H3.
What are the key properties of (1-dodecyltriazol-4-yl)methyl acetate?
(1-dodecyltriazol-4-yl)methyl acetate has a molecular weight of 309.45 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyltriazol-4-yl)methyl acetate is sourced from PubChem (CID 162624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).