5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C17H12BrFN6OS — CID 67070542

IUPAC5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(-c3cc(Br)ccc3F)n2)nnc1-c1ccncc1
InChIInChI=1S/C17H12BrFN6OS/c1-25-15(10-4-6-20-7-5-10)22-23-17(25)27-9-14-21-16(26-24-14)12-8-11(18)2-3-13(12)19/h2-8H,9H2,1H3
InChIKeyDLSCCBCZPALTHN-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.12
Rot. Bonds5

About 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070542) has the molecular formula C17H12BrFN6OS and a molecular weight of 447.29 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070542
Molecular FormulaC17H12BrFN6OS
Molecular Weight447.29 g/mol
Exact Mass446.00
IUPAC Name5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(-c3cc(Br)ccc3F)n2)nnc1-c1ccncc1
InChIInChI=1S/C17H12BrFN6OS/c1-25-15(10-4-6-20-7-5-10)22-23-17(25)27-9-14-21-16(26-24-14)12-8-11(18)2-3-13(12)19/h2-8H,9H2,1H3
InChIKeyDLSCCBCZPALTHN-UHFFFAOYSA-N
XLogP4.12
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070672
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070578
5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 43056599
5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 166230333
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10387366
5-(2-methyl-4-pyridinyl)-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10044678
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
2-[3-[[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanol
CID 67070839
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 67070542) is 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2noc(-c3cc(Br)ccc3F)n2)nnc1-c1ccncc1.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DLSCCBCZPALTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN6OS/c1-25-15(10-4-6-20-7-5-10)22-23-17(25)27-9-14-21-16(26-24-14)12-8-11(18)2-3-13(12)19/h2-8H,9H2,1H3.
What are the key properties of 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 447.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).