1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone

C22H29N3O — CID 16680234

IUPAC1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone
SMILESCCCCCC#Cc1c(CCCCC)nnn1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H29N3O/c1-4-6-8-9-11-13-22-21(12-10-7-5-2)23-24-25(22)20-16-14-19(15-17-20)18(3)26/h14-17H,4-10,12H2,1-3H3
InChIKeyCIOWMADSDIXJAR-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.13
Rot. Bonds9

About 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone

1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone (PubChem CID 16680234) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone
PubChem CID16680234
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone
SMILESCCCCCC#Cc1c(CCCCC)nnn1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H29N3O/c1-4-6-8-9-11-13-22-21(12-10-7-5-2)23-24-25(22)20-16-14-19(15-17-20)18(3)26/h14-17H,4-10,12H2,1-3H3
InChIKeyCIOWMADSDIXJAR-UHFFFAOYSA-N
XLogP5.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1H-imidazole;1-(4-pentylphenyl)ethanone
CID 174356985
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
[1-(4-hexylphenyl)-5-iodotriazol-4-yl]methanol
CID 70928360
1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone
CID 16680232
hexane;1-phenylethanone
CID 160797049
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
1-[4-(5-amino-4-pyridin-4-yltriazol-1-yl)phenyl]ethanone
CID 82370009
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone (CID 16680234) is 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone is CCCCCC#Cc1c(CCCCC)nnn1-c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone?
The InChIKey is CIOWMADSDIXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-4-6-8-9-11-13-22-21(12-10-7-5-2)23-24-25(22)20-16-14-19(15-17-20)18(3)26/h14-17H,4-10,12H2,1-3H3.
What are the key properties of 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone?
1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone has a molecular weight of 351.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-hept-1-ynyl-4-pentyltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 16680234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).