5-butyl-1-(4-ethynylphenyl)triazole

C14H15N3 — CID 11701357

IUPAC5-butyl-1-(4-ethynylphenyl)triazole
SMILESC#Cc1ccc(-n2nncc2CCCC)cc1
InChIInChI=1S/C14H15N3/c1-3-5-6-14-11-15-16-17(14)13-9-7-12(4-2)8-10-13/h2,7-11H,3,5-6H2,1H3
InChIKeyWYIVVYNLIRBIMG-UHFFFAOYSA-N
MW225.30 g/mol
LogP2.59
Rot. Bonds4

About 5-butyl-1-(4-ethynylphenyl)triazole

5-butyl-1-(4-ethynylphenyl)triazole (PubChem CID 11701357) has the molecular formula C14H15N3 and a molecular weight of 225.30 g/mol. Its IUPAC name is 5-butyl-1-(4-ethynylphenyl)triazole.

Molecular Properties

Compound Name5-butyl-1-(4-ethynylphenyl)triazole
PubChem CID11701357
Molecular FormulaC14H15N3
Molecular Weight225.30 g/mol
Exact Mass225.13
IUPAC Name5-butyl-1-(4-ethynylphenyl)triazole
SMILESC#Cc1ccc(-n2nncc2CCCC)cc1
InChIInChI=1S/C14H15N3/c1-3-5-6-14-11-15-16-17(14)13-9-7-12(4-2)8-10-13/h2,7-11H,3,5-6H2,1H3
InChIKeyWYIVVYNLIRBIMG-UHFFFAOYSA-N
XLogP2.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-ethynylphenyl)triazole?
The IUPAC name of 5-butyl-1-(4-ethynylphenyl)triazole (CID 11701357) is 5-butyl-1-(4-ethynylphenyl)triazole.
What is the SMILES notation for 5-butyl-1-(4-ethynylphenyl)triazole?
The canonical SMILES for 5-butyl-1-(4-ethynylphenyl)triazole is C#Cc1ccc(-n2nncc2CCCC)cc1.
What is the InChIKey of 5-butyl-1-(4-ethynylphenyl)triazole?
The InChIKey is WYIVVYNLIRBIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-5-6-14-11-15-16-17(14)13-9-7-12(4-2)8-10-13/h2,7-11H,3,5-6H2,1H3.
What are the key properties of 5-butyl-1-(4-ethynylphenyl)triazole?
5-butyl-1-(4-ethynylphenyl)triazole has a molecular weight of 225.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(4-ethynylphenyl)triazole is sourced from PubChem (CID 11701357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).