2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C20H18F3N7O2 — CID 135373172

IUPAC2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(OC(F)(F)F)cccc34)nn2)n1
InChIInChI=1S/C20H18F3N7O2/c1-19(2,31)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-20(21,22)23)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27)
InChIKeyNCZQKKFPIFNXLG-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 135373172) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID135373172
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(OC(F)(F)F)cccc34)nn2)n1
InChIInChI=1S/C20H18F3N7O2/c1-19(2,31)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-20(21,22)23)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27)
InChIKeyNCZQKKFPIFNXLG-UHFFFAOYSA-N
XLogP3.04
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 135373172) is 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(OC(F)(F)F)cccc34)nn2)n1.
What is the InChIKey of 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is NCZQKKFPIFNXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-19(2,31)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-20(21,22)23)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 445.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2-amino-8-(trifluoromethoxy)quinazolin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 135373172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).