2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

C17H14BrFN6S3 — CID 71697371

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4F)s3)nc2n1
InChIInChI=1S/C17H14BrFN6S3/c1-9-5-10(2)25-15(20-9)21-16(24-25)26-8-14-22-23-17(28-14)27-7-11-3-4-12(18)6-13(11)19/h3-6H,7-8H2,1-2H3
InChIKeyZCEYOMSCOFSJDP-UHFFFAOYSA-N
MW497.44 g/mol
LogP5.08
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 71697371) has the molecular formula C17H14BrFN6S3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID71697371
Molecular FormulaC17H14BrFN6S3
Molecular Weight497.44 g/mol
Exact Mass495.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4F)s3)nc2n1
InChIInChI=1S/C17H14BrFN6S3/c1-9-5-10(2)25-15(20-9)21-16(24-25)26-8-14-22-23-17(28-14)27-7-11-3-4-12(18)6-13(11)19/h3-6H,7-8H2,1-2H3
InChIKeyZCEYOMSCOFSJDP-UHFFFAOYSA-N
XLogP5.08
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 71697371) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4F)s3)nc2n1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is ZCEYOMSCOFSJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN6S3/c1-9-5-10(2)25-15(20-9)21-16(24-25)26-8-14-22-23-17(28-14)27-7-11-3-4-12(18)6-13(11)19/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 497.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71697371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).