5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane

C21H28ClN5 — CID 143411427

IUPAC5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane
SMILESC=C/C(C)=C/N1CCCCC(c2cn(-c3cccc(Cl)c3)nn2)N(C)CC1
InChIInChI=1S/C21H28ClN5/c1-4-17(2)15-26-11-6-5-10-21(25(3)12-13-26)20-16-27(24-23-20)19-9-7-8-18(22)14-19/h4,7-9,14-16,21H,1,5-6,10-13H2,2-3H3/b17-15+
InChIKeyDJQNONYRJZALIX-BMRADRMJSA-N
MW385.94 g/mol
LogP4.47
Rot. Bonds4

About 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane

5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane (PubChem CID 143411427) has the molecular formula C21H28ClN5 and a molecular weight of 385.94 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane
PubChem CID143411427
Molecular FormulaC21H28ClN5
Molecular Weight385.94 g/mol
Exact Mass385.20
IUPAC Name5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane
SMILESC=C/C(C)=C/N1CCCCC(c2cn(-c3cccc(Cl)c3)nn2)N(C)CC1
InChIInChI=1S/C21H28ClN5/c1-4-17(2)15-26-11-6-5-10-21(25(3)12-13-26)20-16-27(24-23-20)19-9-7-8-18(22)14-19/h4,7-9,14-16,21H,1,5-6,10-13H2,2-3H3/b17-15+
InChIKeyDJQNONYRJZALIX-BMRADRMJSA-N
XLogP4.47
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane?
The IUPAC name of 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane (CID 143411427) is 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane.
What is the SMILES notation for 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane?
The canonical SMILES for 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane is C=C/C(C)=C/N1CCCCC(c2cn(-c3cccc(Cl)c3)nn2)N(C)CC1.
What is the InChIKey of 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane?
The InChIKey is DJQNONYRJZALIX-BMRADRMJSA-N. The full InChI is InChI=1S/C21H28ClN5/c1-4-17(2)15-26-11-6-5-10-21(25(3)12-13-26)20-16-27(24-23-20)19-9-7-8-18(22)14-19/h4,7-9,14-16,21H,1,5-6,10-13H2,2-3H3/b17-15+.
What are the key properties of 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane?
5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane has a molecular weight of 385.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane is sourced from PubChem (CID 143411427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).