2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C18H13F3N6O — CID 162722232

IUPAC2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1nc(F)ccc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)nn1
InChIInChI=1S/C18H13F3N6O/c1-10-13(6-7-15(19)22-10)14-9-27(26-23-14)8-11-2-4-12(5-3-11)17-24-25-18(28-17)16(20)21/h2-7,9,16H,8H2,1H3
InChIKeyNXYIBJOTIKMPDW-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.82
Rot. Bonds5

About 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722232) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722232
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1nc(F)ccc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)nn1
InChIInChI=1S/C18H13F3N6O/c1-10-13(6-7-15(19)22-10)14-9-27(26-23-14)8-11-2-4-12(5-3-11)17-24-25-18(28-17)16(20)21/h2-7,9,16H,8H2,1H3
InChIKeyNXYIBJOTIKMPDW-UHFFFAOYSA-N
XLogP3.82
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722232) is 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is Cc1nc(F)ccc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is NXYIBJOTIKMPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-10-13(6-7-15(19)22-10)14-9-27(26-23-14)8-11-2-4-12(5-3-11)17-24-25-18(28-17)16(20)21/h2-7,9,16H,8H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 386.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).