4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol

C17H17N3O — CID 72904316

IUPAC4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2ncnn2CCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c21-16-8-6-15(7-9-16)12-17-18-13-19-20(17)11-10-14-4-2-1-3-5-14/h1-9,13,21H,10-12H2
InChIKeyUJDRGXUGMUZJTA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.82
Rot. Bonds5

About 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol

4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol (PubChem CID 72904316) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol
PubChem CID72904316
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2ncnn2CCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c21-16-8-6-15(7-9-16)12-17-18-13-19-20(17)11-10-14-4-2-1-3-5-14/h1-9,13,21H,10-12H2
InChIKeyUJDRGXUGMUZJTA-UHFFFAOYSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol (CID 72904316) is 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol is Oc1ccc(Cc2ncnn2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol?
The InChIKey is UJDRGXUGMUZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c21-16-8-6-15(7-9-16)12-17-18-13-19-20(17)11-10-14-4-2-1-3-5-14/h1-9,13,21H,10-12H2.
What are the key properties of 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol?
4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol has a molecular weight of 279.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]phenol is sourced from PubChem (CID 72904316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).