3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide

C18H13F2N7O2 — CID 121016702

IUPAC3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(-c2nc(-c3ccccn3)no2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2N7O2/c19-12-5-4-11(9-13(12)20)17(28)22-7-8-27-10-15(24-26-27)18-23-16(25-29-18)14-3-1-2-6-21-14/h1-6,9-10H,7-8H2,(H,22,28)
InChIKeyMXXOVCTYZWLYOE-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.10
Rot. Bonds6

About 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide

3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide (PubChem CID 121016702) has the molecular formula C18H13F2N7O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide
PubChem CID121016702
Molecular FormulaC18H13F2N7O2
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(-c2nc(-c3ccccn3)no2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2N7O2/c19-12-5-4-11(9-13(12)20)17(28)22-7-8-27-10-15(24-26-27)18-23-16(25-29-18)14-3-1-2-6-21-14/h1-6,9-10H,7-8H2,(H,22,28)
InChIKeyMXXOVCTYZWLYOE-UHFFFAOYSA-N
XLogP2.10
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide (CID 121016702) is 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide is O=C(NCCn1cc(-c2nc(-c3ccccn3)no2)nn1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide?
The InChIKey is MXXOVCTYZWLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7O2/c19-12-5-4-11(9-13(12)20)17(28)22-7-8-27-10-15(24-26-27)18-23-16(25-29-18)14-3-1-2-6-21-14/h1-6,9-10H,7-8H2,(H,22,28).
What are the key properties of 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide has a molecular weight of 397.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 121016702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).