3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

C19H13BrClF2N3S — CID 46226961

IUPAC3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESCc1cc(Br)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C19H12BrF2N3S.ClH/c1-11-8-12(20)2-5-15(11)19-24-23-18-7-4-14(10-25(18)19)26-17-6-3-13(21)9-16(17)22;/h2-10H,1H3;1H
InChIKeyRWPLDCZCWNKKCU-UHFFFAOYSA-N
MW468.75 g/mol
LogP6.32
Rot. Bonds3

About 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (PubChem CID 46226961) has the molecular formula C19H13BrClF2N3S and a molecular weight of 468.75 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
PubChem CID46226961
Molecular FormulaC19H13BrClF2N3S
Molecular Weight468.75 g/mol
Exact Mass466.97
IUPAC Name3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESCc1cc(Br)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C19H12BrF2N3S.ClH/c1-11-8-12(20)2-5-15(11)19-24-23-18-7-4-14(10-25(18)19)26-17-6-3-13(21)9-16(17)22;/h2-10H,1H3;1H
InChIKeyRWPLDCZCWNKKCU-UHFFFAOYSA-N
XLogP6.32
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (CID 46226961) is 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is Cc1cc(Br)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The InChIKey is RWPLDCZCWNKKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N3S.ClH/c1-11-8-12(20)2-5-15(11)19-24-23-18-7-4-14(10-25(18)19)26-17-6-3-13(21)9-16(17)22;/h2-10H,1H3;1H.
What are the key properties of 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride has a molecular weight of 468.75 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is sourced from PubChem (CID 46226961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).