2-[4-(triazol-1-yl)butyl]phenol

C12H15N3O — CID 22715040

IUPAC2-[4-(triazol-1-yl)butyl]phenol
SMILESOc1ccccc1CCCCn1ccnn1
InChIInChI=1S/C12H15N3O/c16-12-7-2-1-5-11(12)6-3-4-9-15-10-8-13-14-15/h1-2,5,7-8,10,16H,3-4,6,9H2
InChIKeyCEVJWXYPBYSKCZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-(triazol-1-yl)butyl]phenol

2-[4-(triazol-1-yl)butyl]phenol (PubChem CID 22715040) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[4-(triazol-1-yl)butyl]phenol.

Molecular Properties

Compound Name2-[4-(triazol-1-yl)butyl]phenol
PubChem CID22715040
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[4-(triazol-1-yl)butyl]phenol
SMILESOc1ccccc1CCCCn1ccnn1
InChIInChI=1S/C12H15N3O/c16-12-7-2-1-5-11(12)6-3-4-9-15-10-8-13-14-15/h1-2,5,7-8,10,16H,3-4,6,9H2
InChIKeyCEVJWXYPBYSKCZ-UHFFFAOYSA-N
XLogP2.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(triazol-1-yl)butyl]phenol?
The IUPAC name of 2-[4-(triazol-1-yl)butyl]phenol (CID 22715040) is 2-[4-(triazol-1-yl)butyl]phenol.
What is the SMILES notation for 2-[4-(triazol-1-yl)butyl]phenol?
The canonical SMILES for 2-[4-(triazol-1-yl)butyl]phenol is Oc1ccccc1CCCCn1ccnn1.
What is the InChIKey of 2-[4-(triazol-1-yl)butyl]phenol?
The InChIKey is CEVJWXYPBYSKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12-7-2-1-5-11(12)6-3-4-9-15-10-8-13-14-15/h1-2,5,7-8,10,16H,3-4,6,9H2.
What are the key properties of 2-[4-(triazol-1-yl)butyl]phenol?
2-[4-(triazol-1-yl)butyl]phenol has a molecular weight of 217.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(triazol-1-yl)butyl]phenol is sourced from PubChem (CID 22715040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).