2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one

C14H9BrF2N4O — CID 126710656

IUPAC2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(Br)cn1
InChIInChI=1S/C14H9BrF2N4O/c15-10-1-4-13(18-6-10)21-14(22)20(8-19-21)7-9-5-11(16)2-3-12(9)17/h1-6,8H,7H2
InChIKeyPBBYMLSFQQWJNS-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.52
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one

2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 126710656) has the molecular formula C14H9BrF2N4O and a molecular weight of 367.15 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID126710656
Molecular FormulaC14H9BrF2N4O
Molecular Weight367.15 g/mol
Exact Mass365.99
IUPAC Name2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(Br)cn1
InChIInChI=1S/C14H9BrF2N4O/c15-10-1-4-13(18-6-10)21-14(22)20(8-19-21)7-9-5-11(16)2-3-12(9)17/h1-6,8H,7H2
InChIKeyPBBYMLSFQQWJNS-UHFFFAOYSA-N
XLogP2.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one (CID 126710656) is 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one is O=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is PBBYMLSFQQWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N4O/c15-10-1-4-13(18-6-10)21-14(22)20(8-19-21)7-9-5-11(16)2-3-12(9)17/h1-6,8H,7H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one?
2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 367.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 126710656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).