4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C13H15BrN4O2S — CID 2213898

IUPAC4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2cn[nH]c2=S)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-3-4-20-12-10(14)5-9(6-11(12)19-2)7-16-18-8-15-17-13(18)21/h3,5-6,8,16H,1,4,7H2,2H3,(H,17,21)
InChIKeyMKVJVTQTGYJZIF-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.02
Rot. Bonds7

About 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2213898) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2213898
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2cn[nH]c2=S)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-3-4-20-12-10(14)5-9(6-11(12)19-2)7-16-18-8-15-17-13(18)21/h3,5-6,8,16H,1,4,7H2,2H3,(H,17,21)
InChIKeyMKVJVTQTGYJZIF-UHFFFAOYSA-N
XLogP3.02
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2213898) is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1c(Br)cc(CNn2cn[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MKVJVTQTGYJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c1-3-4-20-12-10(14)5-9(6-11(12)19-2)7-16-18-8-15-17-13(18)21/h3,5-6,8,16H,1,4,7H2,2H3,(H,17,21).
What are the key properties of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 371.26 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2213898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).