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

C17H15FN6S3 — CID 71696805

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4F)s3)nc2n1
InChIInChI=1S/C17H15FN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3
InChIKeyQDSCAZKRONGFBJ-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.32
Rot. Bonds6

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 71696805) has the molecular formula C17H15FN6S3 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID71696805
Molecular FormulaC17H15FN6S3
Molecular Weight418.55 g/mol
Exact Mass418.05
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4F)s3)nc2n1
InChIInChI=1S/C17H15FN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3
InChIKeyQDSCAZKRONGFBJ-UHFFFAOYSA-N
XLogP4.32
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
CID 52729567
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33269877
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55339139
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714613
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 36703450
(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119942953
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-ethylphenyl)benzamide
CID 8839379
(2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119369911
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17398045
5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline
CID 38866319

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 71696805) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4F)s3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is QDSCAZKRONGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 418.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71696805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).