1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one

C28H53N3O — CID 138737600

IUPAC1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
SMILESCCCCCCCC(CCCCCC)CCCCn1cc(CCC(=O)C(C)CCC)nn1
InChIInChI=1S/C28H53N3O/c1-5-8-10-12-14-19-26(18-13-11-9-6-2)20-15-16-23-31-24-27(29-30-31)21-22-28(32)25(4)17-7-3/h24-26H,5-23H2,1-4H3
InChIKeyUILOLXNZFMHNQH-UHFFFAOYSA-N
MW447.75 g/mol
LogP8.33
Rot. Bonds22

About 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one

1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one (PubChem CID 138737600) has the molecular formula C28H53N3O and a molecular weight of 447.75 g/mol. Its IUPAC name is 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one.

Molecular Properties

Compound Name1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
PubChem CID138737600
Molecular FormulaC28H53N3O
Molecular Weight447.75 g/mol
Exact Mass447.42
IUPAC Name1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
SMILESCCCCCCCC(CCCCCC)CCCCn1cc(CCC(=O)C(C)CCC)nn1
InChIInChI=1S/C28H53N3O/c1-5-8-10-12-14-19-26(18-13-11-9-6-2)20-15-16-23-31-24-27(29-30-31)21-22-28(32)25(4)17-7-3/h24-26H,5-23H2,1-4H3
InChIKeyUILOLXNZFMHNQH-UHFFFAOYSA-N
XLogP8.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
4-heptyl-1-octyltriazole
CID 146568784
[1-(4-methylundecyl)triazol-4-yl]methanol
CID 174977767
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one?
The IUPAC name of 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one (CID 138737600) is 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one.
What is the SMILES notation for 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one?
The canonical SMILES for 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one is CCCCCCCC(CCCCCC)CCCCn1cc(CCC(=O)C(C)CCC)nn1.
What is the InChIKey of 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one?
The InChIKey is UILOLXNZFMHNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O/c1-5-8-10-12-14-19-26(18-13-11-9-6-2)20-15-16-23-31-24-27(29-30-31)21-22-28(32)25(4)17-7-3/h24-26H,5-23H2,1-4H3.
What are the key properties of 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one?
1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one has a molecular weight of 447.75 g/mol, XLogP of 8.33, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one is sourced from PubChem (CID 138737600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).