3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline

C18H14F2N6O — CID 162443482

IUPAC3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
SMILESNc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C18H14F2N6O/c19-16(20)18-24-23-17(27-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(21)8-13/h1-8,10,16H,9,21H2
InChIKeyDDMBBZFDNDVRQH-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.56
Rot. Bonds5

About 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline

3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline (PubChem CID 162443482) has the molecular formula C18H14F2N6O and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
PubChem CID162443482
Molecular FormulaC18H14F2N6O
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
SMILESNc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C18H14F2N6O/c19-16(20)18-24-23-17(27-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(21)8-13/h1-8,10,16H,9,21H2
InChIKeyDDMBBZFDNDVRQH-UHFFFAOYSA-N
XLogP3.56
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline?
The IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline (CID 162443482) is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline.
What is the SMILES notation for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline?
The canonical SMILES for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline is Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1.
What is the InChIKey of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline?
The InChIKey is DDMBBZFDNDVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O/c19-16(20)18-24-23-17(27-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(21)8-13/h1-8,10,16H,9,21H2.
What are the key properties of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline?
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline has a molecular weight of 368.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline is sourced from PubChem (CID 162443482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).