4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol

C15H16F3N3O2 — CID 138386078

IUPAC4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol
SMILESOc1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1OC(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)23-12-8-10(6-7-11(12)22)14-19-13(20-21-14)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,19,20,21)
InChIKeyKXZHTUWEUDXJGM-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.12
Rot. Bonds3

About 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol

4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol (PubChem CID 138386078) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol
PubChem CID138386078
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol
SMILESOc1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1OC(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)23-12-8-10(6-7-11(12)22)14-19-13(20-21-14)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,19,20,21)
InChIKeyKXZHTUWEUDXJGM-UHFFFAOYSA-N
XLogP4.12
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol?
The IUPAC name of 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol (CID 138386078) is 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol?
The canonical SMILES for 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol is Oc1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1OC(F)(F)F.
What is the InChIKey of 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol?
The InChIKey is KXZHTUWEUDXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)23-12-8-10(6-7-11(12)22)14-19-13(20-21-14)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,19,20,21).
What are the key properties of 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol?
4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol has a molecular weight of 327.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 138386078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).