2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol

C18H15F2N7O2 — CID 162721944

IUPAC2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol
SMILESNc1ccc(-c2cn(C(CO)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C18H15F2N7O2/c19-16(20)18-25-24-17(29-18)11-3-1-10(2-4-11)14(9-28)27-8-13(23-26-27)12-5-6-15(21)22-7-12/h1-8,14,16,28H,9H2,(H2,21,22)
InChIKeyTTXSCEOLVNTVTM-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol

2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol (PubChem CID 162721944) has the molecular formula C18H15F2N7O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol
PubChem CID162721944
Molecular FormulaC18H15F2N7O2
Molecular Weight399.36 g/mol
Exact Mass399.13
IUPAC Name2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol
SMILESNc1ccc(-c2cn(C(CO)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C18H15F2N7O2/c19-16(20)18-25-24-17(29-18)11-3-1-10(2-4-11)14(9-28)27-8-13(23-26-27)12-5-6-15(21)22-7-12/h1-8,14,16,28H,9H2,(H2,21,22)
InChIKeyTTXSCEOLVNTVTM-UHFFFAOYSA-N
XLogP2.49
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol (CID 162721944) is 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol is Nc1ccc(-c2cn(C(CO)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol?
The InChIKey is TTXSCEOLVNTVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N7O2/c19-16(20)18-25-24-17(29-18)11-3-1-10(2-4-11)14(9-28)27-8-13(23-26-27)12-5-6-15(21)22-7-12/h1-8,14,16,28H,9H2,(H2,21,22).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol?
2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol has a molecular weight of 399.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)triazol-1-yl]-2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanol is sourced from PubChem (CID 162721944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).