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

C17H15BrN6S3 — CID 71696803

IUPAC2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4cccc(Br)c4)s3)nc2n1
InChIInChI=1S/C17H15BrN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3
InChIKeyGTHMGRGTKBJIAY-UHFFFAOYSA-N
MW479.45 g/mol
LogP4.94
Rot. Bonds6

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

2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 71696803) has the molecular formula C17H15BrN6S3 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID71696803
Molecular FormulaC17H15BrN6S3
Molecular Weight479.45 g/mol
Exact Mass477.97
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4cccc(Br)c4)s3)nc2n1
InChIInChI=1S/C17H15BrN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3
InChIKeyGTHMGRGTKBJIAY-UHFFFAOYSA-N
XLogP4.94
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)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-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 71696803) is 2-[(3-bromophenyl)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-[(3-bromophenyl)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-[(3-bromophenyl)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(SCc4cccc(Br)c4)s3)nc2n1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is GTHMGRGTKBJIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-[(3-bromophenyl)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 479.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)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 71696803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).