2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine

C18H14BrN5OS — CID 663136

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine
SMILESBrc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C18H14BrN5OS/c19-14-5-3-13(4-6-14)12-26-18-23-22-17(16-10-20-7-8-21-16)24(18)11-15-2-1-9-25-15/h1-10H,11-12H2
InChIKeyDFUAAHYAZMFIFW-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.43
Rot. Bonds6

About 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine

2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine (PubChem CID 663136) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine
PubChem CID663136
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine
SMILESBrc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C18H14BrN5OS/c19-14-5-3-13(4-6-14)12-26-18-23-22-17(16-10-20-7-8-21-16)24(18)11-15-2-1-9-25-15/h1-10H,11-12H2
InChIKeyDFUAAHYAZMFIFW-UHFFFAOYSA-N
XLogP4.43
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine (CID 663136) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine is Brc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is DFUAAHYAZMFIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c19-14-5-3-13(4-6-14)12-26-18-23-22-17(16-10-20-7-8-21-16)24(18)11-15-2-1-9-25-15/h1-10H,11-12H2.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 428.32 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 663136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).