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

C15H19BrN4O2S — CID 3439457

IUPAC4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC
InChIInChI=1S/C15H19BrN4O2S/c1-4-6-22-14-12(16)7-11(8-13(14)21-5-2)9-17-20-10(3)18-19-15(20)23/h4,7-8,17H,1,5-6,9H2,2-3H3,(H,19,23)
InChIKeyAVHSBUHBJFUBQD-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.72
Rot. Bonds8

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

4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 3439457) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID3439457
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC Name4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC
InChIInChI=1S/C15H19BrN4O2S/c1-4-6-22-14-12(16)7-11(8-13(14)21-5-2)9-17-20-10(3)18-19-15(20)23/h4,7-8,17H,1,5-6,9H2,2-3H3,(H,19,23)
InChIKeyAVHSBUHBJFUBQD-UHFFFAOYSA-N
XLogP3.72
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.72
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-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 3439457) is 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AVHSBUHBJFUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-4-6-22-14-12(16)7-11(8-13(14)21-5-2)9-17-20-10(3)18-19-15(20)23/h4,7-8,17H,1,5-6,9H2,2-3H3,(H,19,23).
What are the key properties of 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 399.31 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3439457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).