3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H18BrN3OS — CID 65016596

IUPAC3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(CBr)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H18BrN3OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,19)
InChIKeyPRIQCECBFVEBDC-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.25
Rot. Bonds7

About 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 65016596) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID65016596
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(CBr)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H18BrN3OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,19)
InChIKeyPRIQCECBFVEBDC-UHFFFAOYSA-N
XLogP3.25
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 65016596) is 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(CBr)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PRIQCECBFVEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,19).
What are the key properties of 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 356.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 65016596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).