[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C18H16F3N3O — CID 50952298

IUPAC[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)14-9-7-13(8-10-14)16(25)17-22-15(23-24-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,16,25H,6,11H2,(H,22,23,24)
InChIKeyYPAKZKANCHMFTA-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.69
Rot. Bonds5

About [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol

[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 50952298) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID50952298
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)14-9-7-13(8-10-14)16(25)17-22-15(23-24-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,16,25H,6,11H2,(H,22,23,24)
InChIKeyYPAKZKANCHMFTA-UHFFFAOYSA-N
XLogP3.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 50952298) is [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)cc1)c1n[nH]c(CCc2ccccc2)n1.
What is the InChIKey of [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is YPAKZKANCHMFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)14-9-7-13(8-10-14)16(25)17-22-15(23-24-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,16,25H,6,11H2,(H,22,23,24).
What are the key properties of [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 347.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 50952298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).