5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole

C13H15BrN4S — CID 65016228

IUPAC5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
SMILESBrCC(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H15BrN4S/c14-8-11(10-4-2-1-3-5-10)9-19-13-15-16-17-18(13)12-6-7-12/h1-5,11-12H,6-9H2
InChIKeyLEEZGCPQFSIHRA-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.28
Rot. Bonds6

About 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole

5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole (PubChem CID 65016228) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole.

Molecular Properties

Compound Name5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
PubChem CID65016228
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
SMILESBrCC(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H15BrN4S/c14-8-11(10-4-2-1-3-5-10)9-19-13-15-16-17-18(13)12-6-7-12/h1-5,11-12H,6-9H2
InChIKeyLEEZGCPQFSIHRA-UHFFFAOYSA-N
XLogP3.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
CID 63098410
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2S)-2-phenylbutyl]acetamide
CID 27096825
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-diphenylpropan-2-yl)acetamide
CID 55632212
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 51259000
1-(3-bromophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanol
CID 71898278
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
CID 110897667
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524669
5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole
CID 65011776
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098953
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 51560897

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole?
The IUPAC name of 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole (CID 65016228) is 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole.
What is the SMILES notation for 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole?
The canonical SMILES for 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole is BrCC(CSc1nnnn1C1CC1)c1ccccc1.
What is the InChIKey of 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole?
The InChIKey is LEEZGCPQFSIHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c14-8-11(10-4-2-1-3-5-10)9-19-13-15-16-17-18(13)12-6-7-12/h1-5,11-12H,6-9H2.
What are the key properties of 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole?
5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole has a molecular weight of 339.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole is sourced from PubChem (CID 65016228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).