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

C15H10BrF3N4O — CID 15957351

IUPAC2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1ccc(Br)cc1-c1n[nH]c(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C15H10BrF3N4O/c1-24-11-5-4-8(16)7-9(11)13-21-14(23-22-13)12-10(15(17,18)19)3-2-6-20-12/h2-7H,1H3,(H,21,22,23)
InChIKeyWWSMMYRKKHMLCQ-UHFFFAOYSA-N
MW399.17 g/mol
LogP4.32
Rot. Bonds3

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

2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (PubChem CID 15957351) has the molecular formula C15H10BrF3N4O and a molecular weight of 399.17 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
PubChem CID15957351
Molecular FormulaC15H10BrF3N4O
Molecular Weight399.17 g/mol
Exact Mass398.00
IUPAC Name2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1ccc(Br)cc1-c1n[nH]c(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C15H10BrF3N4O/c1-24-11-5-4-8(16)7-9(11)13-21-14(23-22-13)12-10(15(17,18)19)3-2-6-20-12/h2-7H,1H3,(H,21,22,23)
InChIKeyWWSMMYRKKHMLCQ-UHFFFAOYSA-N
XLogP4.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (CID 15957351) is 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is COc1ccc(Br)cc1-c1n[nH]c(-c2ncccc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is WWSMMYRKKHMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N4O/c1-24-11-5-4-8(16)7-9(11)13-21-14(23-22-13)12-10(15(17,18)19)3-2-6-20-12/h2-7H,1H3,(H,21,22,23).
What are the key properties of 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 399.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).