5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C15H11BrClF2N3S — CID 11575331

IUPAC5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Br)n12
InChIInChI=1S/C15H11BrClF2N3S/c1-7(2)15-21-20-12-6-9(17)13(14(16)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3
InChIKeyIVTPJDUUJMGPCM-UHFFFAOYSA-N
MW418.69 g/mol
LogP5.70
Rot. Bonds3

About 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 11575331) has the molecular formula C15H11BrClF2N3S and a molecular weight of 418.69 g/mol. Its IUPAC name is 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID11575331
Molecular FormulaC15H11BrClF2N3S
Molecular Weight418.69 g/mol
Exact Mass416.95
IUPAC Name5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Br)n12
InChIInChI=1S/C15H11BrClF2N3S/c1-7(2)15-21-20-12-6-9(17)13(14(16)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3
InChIKeyIVTPJDUUJMGPCM-UHFFFAOYSA-N
XLogP5.70
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 11717079
7-Chloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 46226944
5,7-Dichloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 46226945
6-(2,4-Difluorophenyl)sulfanyl-5-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 11681275
5-Chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 143183412
[4-[(7-Chloro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-3-fluorophenyl]phosphane
CID 143183433
5-Chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 143183483
6-(2,4-Difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 11588153
7-Chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 68958262
6-(2,4-Difluorophenyl)sulfanyl-7-fluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 11523338
3-(5-Bromothiophen-2-yl)-5-chloro-[1,2,4]triazolo[4,3-a]pyridine
CID 117141891
5-Bromo-3-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117141896

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 11575331) is 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Br)n12.
What is the InChIKey of 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IVTPJDUUJMGPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF2N3S/c1-7(2)15-21-20-12-6-9(17)13(14(16)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3.
What are the key properties of 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 418.69 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 11575331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).