2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol

C19H15F6N3O3 — CID 88683266

IUPAC2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol
SMILESCC(c1ncn[nH]1)C(O)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F6N3O3/c1-11(16-26-10-27-28-16)17(29,12-2-6-14(7-3-12)30-18(20,21)22)13-4-8-15(9-5-13)31-19(23,24)25/h2-11,29H,1H3,(H,26,27,28)
InChIKeyGKNGXBWCYQMNTN-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.64
Rot. Bonds6

About 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol

2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol (PubChem CID 88683266) has the molecular formula C19H15F6N3O3 and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol
PubChem CID88683266
Molecular FormulaC19H15F6N3O3
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol
SMILESCC(c1ncn[nH]1)C(O)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F6N3O3/c1-11(16-26-10-27-28-16)17(29,12-2-6-14(7-3-12)30-18(20,21)22)13-4-8-15(9-5-13)31-19(23,24)25/h2-11,29H,1H3,(H,26,27,28)
InChIKeyGKNGXBWCYQMNTN-UHFFFAOYSA-N
XLogP4.64
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol (CID 88683266) is 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol is CC(c1ncn[nH]1)C(O)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol?
The InChIKey is GKNGXBWCYQMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O3/c1-11(16-26-10-27-28-16)17(29,12-2-6-14(7-3-12)30-18(20,21)22)13-4-8-15(9-5-13)31-19(23,24)25/h2-11,29H,1H3,(H,26,27,28).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol?
2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol has a molecular weight of 447.34 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-1,1-bis[4-(trifluoromethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 88683266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).