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

C12H20BrN3O2S — CID 65004391

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC2(CBr)CCOCC2)n[nH]c1=O
InChIInChI=1S/C12H20BrN3O2S/c1-2-5-16-10(17)14-15-11(16)19-9-12(8-13)3-6-18-7-4-12/h2-9H2,1H3,(H,14,17)
InChIKeyVGRDEFJQYOWYCA-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.27
Rot. Bonds6

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

3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 65004391) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID65004391
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC2(CBr)CCOCC2)n[nH]c1=O
InChIInChI=1S/C12H20BrN3O2S/c1-2-5-16-10(17)14-15-11(16)19-9-12(8-13)3-6-18-7-4-12/h2-9H2,1H3,(H,14,17)
InChIKeyVGRDEFJQYOWYCA-UHFFFAOYSA-N
XLogP2.27
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65212005
2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65493408
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580475
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 17390723

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 65004391) is 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC2(CBr)CCOCC2)n[nH]c1=O.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VGRDEFJQYOWYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-2-5-16-10(17)14-15-11(16)19-9-12(8-13)3-6-18-7-4-12/h2-9H2,1H3,(H,14,17).
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 350.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 65004391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).