2-[(4-propyltriazol-1-yl)methyl]phenol

C12H15N3O — CID 162643245

IUPAC2-[(4-propyltriazol-1-yl)methyl]phenol
SMILESCCCc1cn(Cc2ccccc2O)nn1
InChIInChI=1S/C12H15N3O/c1-2-5-11-9-15(14-13-11)8-10-6-3-4-7-12(10)16/h3-4,6-7,9,16H,2,5,8H2,1H3
InChIKeyIYAZFPWBMCFBMU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.98
Rot. Bonds4

About 2-[(4-propyltriazol-1-yl)methyl]phenol

2-[(4-propyltriazol-1-yl)methyl]phenol (PubChem CID 162643245) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(4-propyltriazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(4-propyltriazol-1-yl)methyl]phenol
PubChem CID162643245
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[(4-propyltriazol-1-yl)methyl]phenol
SMILESCCCc1cn(Cc2ccccc2O)nn1
InChIInChI=1S/C12H15N3O/c1-2-5-11-9-15(14-13-11)8-10-6-3-4-7-12(10)16/h3-4,6-7,9,16H,2,5,8H2,1H3
InChIKeyIYAZFPWBMCFBMU-UHFFFAOYSA-N
XLogP1.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propyltriazol-1-yl)methyl]phenol?
The IUPAC name of 2-[(4-propyltriazol-1-yl)methyl]phenol (CID 162643245) is 2-[(4-propyltriazol-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(4-propyltriazol-1-yl)methyl]phenol?
The canonical SMILES for 2-[(4-propyltriazol-1-yl)methyl]phenol is CCCc1cn(Cc2ccccc2O)nn1.
What is the InChIKey of 2-[(4-propyltriazol-1-yl)methyl]phenol?
The InChIKey is IYAZFPWBMCFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-5-11-9-15(14-13-11)8-10-6-3-4-7-12(10)16/h3-4,6-7,9,16H,2,5,8H2,1H3.
What are the key properties of 2-[(4-propyltriazol-1-yl)methyl]phenol?
2-[(4-propyltriazol-1-yl)methyl]phenol has a molecular weight of 217.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propyltriazol-1-yl)methyl]phenol is sourced from PubChem (CID 162643245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).