1-(4-prop-1-ynylphenyl)triazole

C11H9N3 — CID 173227137

IUPAC1-(4-prop-1-ynylphenyl)triazole
SMILESCC#Cc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H9N3/c1-2-3-10-4-6-11(7-5-10)14-9-8-12-13-14/h4-9H,1H3
InChIKeyRKFBWXSSBPJVHV-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.64
Rot. Bonds1

About 1-(4-prop-1-ynylphenyl)triazole

1-(4-prop-1-ynylphenyl)triazole (PubChem CID 173227137) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(4-prop-1-ynylphenyl)triazole.

Molecular Properties

Compound Name1-(4-prop-1-ynylphenyl)triazole
PubChem CID173227137
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name1-(4-prop-1-ynylphenyl)triazole
SMILESCC#Cc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H9N3/c1-2-3-10-4-6-11(7-5-10)14-9-8-12-13-14/h4-9H,1H3
InChIKeyRKFBWXSSBPJVHV-UHFFFAOYSA-N
XLogP1.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.64
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 1-(4-prop-1-ynylphenyl)triazole?
The IUPAC name of 1-(4-prop-1-ynylphenyl)triazole (CID 173227137) is 1-(4-prop-1-ynylphenyl)triazole.
What is the SMILES notation for 1-(4-prop-1-ynylphenyl)triazole?
The canonical SMILES for 1-(4-prop-1-ynylphenyl)triazole is CC#Cc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-(4-prop-1-ynylphenyl)triazole?
The InChIKey is RKFBWXSSBPJVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-2-3-10-4-6-11(7-5-10)14-9-8-12-13-14/h4-9H,1H3.
What are the key properties of 1-(4-prop-1-ynylphenyl)triazole?
1-(4-prop-1-ynylphenyl)triazole has a molecular weight of 183.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-1-ynylphenyl)triazole is sourced from PubChem (CID 173227137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).