3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

C12H12BrN3OS — CID 170921921

IUPAC3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1COc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyKYKSXQYITFZWOK-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.39
Rot. Bonds5

About 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921921) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
PubChem CID170921921
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1COc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyKYKSXQYITFZWOK-UHFFFAOYSA-N
XLogP3.39
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (CID 170921921) is 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is C=CCN1C(=S)N=NC1COc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The InChIKey is KYKSXQYITFZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2.
What are the key properties of 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione has a molecular weight of 326.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).