2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one

C14H10BrFN4O2 — CID 136642761

IUPAC2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(Br)cn3)c(=O)[nH]2)ccc1F
InChIInChI=1S/C14H10BrFN4O2/c1-22-11-6-8(2-4-10(11)16)13-18-14(21)20(19-13)12-5-3-9(15)7-17-12/h2-7H,1H3,(H,18,19,21)
InChIKeyNLSDUBFLILWQJX-UHFFFAOYSA-N
MW365.16 g/mol
LogP2.53
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one

2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136642761) has the molecular formula C14H10BrFN4O2 and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID136642761
Molecular FormulaC14H10BrFN4O2
Molecular Weight365.16 g/mol
Exact Mass364.00
IUPAC Name2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(Br)cn3)c(=O)[nH]2)ccc1F
InChIInChI=1S/C14H10BrFN4O2/c1-22-11-6-8(2-4-10(11)16)13-18-14(21)20(19-13)12-5-3-9(15)7-17-12/h2-7H,1H3,(H,18,19,21)
InChIKeyNLSDUBFLILWQJX-UHFFFAOYSA-N
XLogP2.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 136642761) is 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1cc(-c2nn(-c3ccc(Br)cn3)c(=O)[nH]2)ccc1F.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is NLSDUBFLILWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O2/c1-22-11-6-8(2-4-10(11)16)13-18-14(21)20(19-13)12-5-3-9(15)7-17-12/h2-7H,1H3,(H,18,19,21).
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 365.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136642761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).