5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride

C27H39Cl2N3O3 — CID 122231347

IUPAC5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
SMILESCCCCCCCCCCCCCCCCn1cc(COc2cc(C(=O)Cl)cc(C(=O)Cl)c2)nn1
InChIInChI=1S/C27H39Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-20-24(30-31-32)21-35-25-18-22(26(28)33)17-23(19-25)27(29)34/h17-20H,2-16,21H2,1H3
InChIKeyBJNQPHBTWIAYQS-UHFFFAOYSA-N
MW524.53 g/mol
LogP8.10
Rot. Bonds20

About 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride

5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride (PubChem CID 122231347) has the molecular formula C27H39Cl2N3O3 and a molecular weight of 524.53 g/mol. Its IUPAC name is 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
PubChem CID122231347
Molecular FormulaC27H39Cl2N3O3
Molecular Weight524.53 g/mol
Exact Mass523.24
IUPAC Name5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
SMILESCCCCCCCCCCCCCCCCn1cc(COc2cc(C(=O)Cl)cc(C(=O)Cl)c2)nn1
InChIInChI=1S/C27H39Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-20-24(30-31-32)21-35-25-18-22(26(28)33)17-23(19-25)27(29)34/h17-20H,2-16,21H2,1H3
InChIKeyBJNQPHBTWIAYQS-UHFFFAOYSA-N
XLogP8.10
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride (CID 122231347) is 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride is CCCCCCCCCCCCCCCCn1cc(COc2cc(C(=O)Cl)cc(C(=O)Cl)c2)nn1.
What is the InChIKey of 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride?
The InChIKey is BJNQPHBTWIAYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-20-24(30-31-32)21-35-25-18-22(26(28)33)17-23(19-25)27(29)34/h17-20H,2-16,21H2,1H3.
What are the key properties of 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride?
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride has a molecular weight of 524.53 g/mol, XLogP of 8.10, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 122231347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).