8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline

C17H14F2N6 — CID 167769588

IUPAC8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline
SMILESCn1cc(-c2cn(Cc3cccc4cccnc34)nn2)c(C(F)F)n1
InChIInChI=1S/C17H14F2N6/c1-24-9-13(16(22-24)17(18)19)14-10-25(23-21-14)8-12-5-2-4-11-6-3-7-20-15(11)12/h2-7,9-10,17H,8H2,1H3
InChIKeyVGKHHRJHOBCMNE-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.21
Rot. Bonds4

About 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline

8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline (PubChem CID 167769588) has the molecular formula C17H14F2N6 and a molecular weight of 340.34 g/mol. Its IUPAC name is 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline
PubChem CID167769588
Molecular FormulaC17H14F2N6
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline
SMILESCn1cc(-c2cn(Cc3cccc4cccnc34)nn2)c(C(F)F)n1
InChIInChI=1S/C17H14F2N6/c1-24-9-13(16(22-24)17(18)19)14-10-25(23-21-14)8-12-5-2-4-11-6-3-7-20-15(11)12/h2-7,9-10,17H,8H2,1H3
InChIKeyVGKHHRJHOBCMNE-UHFFFAOYSA-N
XLogP3.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline?
The IUPAC name of 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline (CID 167769588) is 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline is Cn1cc(-c2cn(Cc3cccc4cccnc34)nn2)c(C(F)F)n1.
What is the InChIKey of 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline?
The InChIKey is VGKHHRJHOBCMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6/c1-24-9-13(16(22-24)17(18)19)14-10-25(23-21-14)8-12-5-2-4-11-6-3-7-20-15(11)12/h2-7,9-10,17H,8H2,1H3.
What are the key properties of 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline?
8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline has a molecular weight of 340.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[3-(difluoromethyl)-1-methylpyrazol-4-yl]triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 167769588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).