(1-hexadecyltriazol-4-yl)methyl acetate

C21H39N3O2 — CID 162624495

IUPAC(1-hexadecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C21H39N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-21(22-23-24)19-26-20(2)25/h18H,3-17,19H2,1-2H3
InChIKeyMGHYEBVUEFRGJC-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.82
Rot. Bonds17

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

(1-hexadecyltriazol-4-yl)methyl acetate (PubChem CID 162624495) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is (1-hexadecyltriazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(1-hexadecyltriazol-4-yl)methyl acetate
PubChem CID162624495
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC Name(1-hexadecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C21H39N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-21(22-23-24)19-26-20(2)25/h18H,3-17,19H2,1-2H3
InChIKeyMGHYEBVUEFRGJC-UHFFFAOYSA-N
XLogP5.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.82
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-hexadecyltriazol-4-yl)methyl acetate?
The IUPAC name of (1-hexadecyltriazol-4-yl)methyl acetate (CID 162624495) is (1-hexadecyltriazol-4-yl)methyl acetate.
What is the SMILES notation for (1-hexadecyltriazol-4-yl)methyl acetate?
The canonical SMILES for (1-hexadecyltriazol-4-yl)methyl acetate is CCCCCCCCCCCCCCCCn1cc(COC(C)=O)nn1.
What is the InChIKey of (1-hexadecyltriazol-4-yl)methyl acetate?
The InChIKey is MGHYEBVUEFRGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-21(22-23-24)19-26-20(2)25/h18H,3-17,19H2,1-2H3.
What are the key properties of (1-hexadecyltriazol-4-yl)methyl acetate?
(1-hexadecyltriazol-4-yl)methyl acetate has a molecular weight of 365.56 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecyltriazol-4-yl)methyl acetate is sourced from PubChem (CID 162624495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).