3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

C14H10BrFN4O — CID 15957302

IUPAC3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1ccc(F)c(-c2n[nH]c(-c3ncccc3Br)n2)c1
InChIInChI=1S/C14H10BrFN4O/c1-21-8-4-5-11(16)9(7-8)13-18-14(20-19-13)12-10(15)3-2-6-17-12/h2-7H,1H3,(H,18,19,20)
InChIKeyCZSNDEXEOXKGRO-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 15957302) has the molecular formula C14H10BrFN4O and a molecular weight of 349.16 g/mol. Its IUPAC name is 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID15957302
Molecular FormulaC14H10BrFN4O
Molecular Weight349.16 g/mol
Exact Mass348.00
IUPAC Name3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1ccc(F)c(-c2n[nH]c(-c3ncccc3Br)n2)c1
InChIInChI=1S/C14H10BrFN4O/c1-21-8-4-5-11(16)9(7-8)13-18-14(20-19-13)12-10(15)3-2-6-17-12/h2-7H,1H3,(H,18,19,20)
InChIKeyCZSNDEXEOXKGRO-UHFFFAOYSA-N
XLogP3.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 15957302) is 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is COc1ccc(F)c(-c2n[nH]c(-c3ncccc3Br)n2)c1.
What is the InChIKey of 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is CZSNDEXEOXKGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O/c1-21-8-4-5-11(16)9(7-8)13-18-14(20-19-13)12-10(15)3-2-6-17-12/h2-7H,1H3,(H,18,19,20).
What are the key properties of 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 349.16 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 15957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).