5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine

C13H12BrF5N4S — CID 167506978

IUPAC5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(Br)cnc1-c1nnc(CC(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C13H12BrF5N4S/c1-3-24-8-4-7(14)6-20-10(8)11-22-21-9(23(11)2)5-12(15,16)13(17,18)19/h4,6H,3,5H2,1-2H3
InChIKeyRLPRSXLVIJWCMU-UHFFFAOYSA-N
MW431.23 g/mol
LogP4.49
Rot. Bonds5

About 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine

5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 167506978) has the molecular formula C13H12BrF5N4S and a molecular weight of 431.23 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID167506978
Molecular FormulaC13H12BrF5N4S
Molecular Weight431.23 g/mol
Exact Mass429.99
IUPAC Name5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(Br)cnc1-c1nnc(CC(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C13H12BrF5N4S/c1-3-24-8-4-7(14)6-20-10(8)11-22-21-9(23(11)2)5-12(15,16)13(17,18)19/h4,6H,3,5H2,1-2H3
InChIKeyRLPRSXLVIJWCMU-UHFFFAOYSA-N
XLogP4.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
CID 135246325
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridine
CID 138497914
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
CID 145017721
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 154691526
5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate
CID 161363803
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
5-(4-cyclopropylphenyl)-3-ethylsulfanyl-2-[4-methyl-5-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,4-triazol-3-yl]pyridine
CID 175586904
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-[5-(3,5-difluoro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridine
CID 146383925
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
7-bromo-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 118973263

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine (CID 167506978) is 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine is CCSc1cc(Br)cnc1-c1nnc(CC(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RLPRSXLVIJWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF5N4S/c1-3-24-8-4-7(14)6-20-10(8)11-22-21-9(23(11)2)5-12(15,16)13(17,18)19/h4,6H,3,5H2,1-2H3.
What are the key properties of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine?
5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 431.23 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 167506978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).