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

C13H16N4O2S — CID 2215170

IUPAC4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(CNn2cn[nH]c2=S)cccc1OC
InChIInChI=1S/C13H16N4O2S/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-15-17-9-14-16-13(17)20/h3-6,9,15H,1,7-8H2,2H3,(H,16,20)
InChIKeyNHJCZZWENDYDEP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.26
Rot. Bonds7

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

4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2215170) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2215170
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(CNn2cn[nH]c2=S)cccc1OC
InChIInChI=1S/C13H16N4O2S/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-15-17-9-14-16-13(17)20/h3-6,9,15H,1,7-8H2,2H3,(H,16,20)
InChIKeyNHJCZZWENDYDEP-UHFFFAOYSA-N
XLogP2.26
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.26
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-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2215170) is 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1c(CNn2cn[nH]c2=S)cccc1OC.
What is the InChIKey of 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NHJCZZWENDYDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-15-17-9-14-16-13(17)20/h3-6,9,15H,1,7-8H2,2H3,(H,16,20).
What are the key properties of 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).