1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

C12H11BrN4OS — CID 4219643

IUPAC1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN4OS/c1-2-7-17-12(14-15-16-17)19-8-11(18)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2
InChIKeyFTMGFPNWMAXMLO-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.60
Rot. Bonds6

About 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (PubChem CID 4219643) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
PubChem CID4219643
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN4OS/c1-2-7-17-12(14-15-16-17)19-8-11(18)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2
InChIKeyFTMGFPNWMAXMLO-UHFFFAOYSA-N
XLogP2.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (CID 4219643) is 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is C=CCn1nnnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The InChIKey is FTMGFPNWMAXMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-2-7-17-12(14-15-16-17)19-8-11(18)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2.
What are the key properties of 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone has a molecular weight of 339.22 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 4219643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).