3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H14BrN3OS — CID 2448274

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Br)cc2)n[nH]c1=O
InChIInChI=1S/C12H14BrN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyXLPFWGNUORLSSN-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.04
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2448274) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2448274
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Br)cc2)n[nH]c1=O
InChIInChI=1S/C12H14BrN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyXLPFWGNUORLSSN-UHFFFAOYSA-N
XLogP3.04
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 2448274) is 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(Br)cc2)n[nH]c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is XLPFWGNUORLSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,17).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 328.24 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2448274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).