5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole

C20H19F3N6O — CID 58243564

IUPAC5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
SMILESCC(C)n1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H19F3N6O/c1-10(2)29-18(11-5-6-15-16(7-11)25-28-24-15)26-27-19(29)20(3,4)30-17-13(22)8-12(21)9-14(17)23/h5-10H,1-4H3,(H,24,25,28)
InChIKeyMUVFIFIJLCRKSB-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.53
Rot. Bonds5

About 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole

5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole (PubChem CID 58243564) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
PubChem CID58243564
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
SMILESCC(C)n1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H19F3N6O/c1-10(2)29-18(11-5-6-15-16(7-11)25-28-24-15)26-27-19(29)20(3,4)30-17-13(22)8-12(21)9-14(17)23/h5-10H,1-4H3,(H,24,25,28)
InChIKeyMUVFIFIJLCRKSB-UHFFFAOYSA-N
XLogP4.53
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The IUPAC name of 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole (CID 58243564) is 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole.
What is the SMILES notation for 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The canonical SMILES for 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole is CC(C)n1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The InChIKey is MUVFIFIJLCRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-10(2)29-18(11-5-6-15-16(7-11)25-28-24-15)26-27-19(29)20(3,4)30-17-13(22)8-12(21)9-14(17)23/h5-10H,1-4H3,(H,24,25,28).
What are the key properties of 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole has a molecular weight of 416.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole is sourced from PubChem (CID 58243564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).