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

C14H18N4O2S — CID 2215327

IUPAC4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC
InChIInChI=1S/C14H18N4O2S/c1-3-7-20-12-6-5-11(8-13(12)19-4-2)9-16-18-10-15-17-14(18)21/h3,5-6,8,10,16H,1,4,7,9H2,2H3,(H,17,21)
InChIKeyPKVJRZMJHFTSSW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.65
Rot. Bonds8

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

4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2215327) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2215327
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC
InChIInChI=1S/C14H18N4O2S/c1-3-7-20-12-6-5-11(8-13(12)19-4-2)9-16-18-10-15-17-14(18)21/h3,5-6,8,10,16H,1,4,7,9H2,2H3,(H,17,21)
InChIKeyPKVJRZMJHFTSSW-UHFFFAOYSA-N
XLogP2.65
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.65
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-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2215327) is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PKVJRZMJHFTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-7-20-12-6-5-11(8-13(12)19-4-2)9-16-18-10-15-17-14(18)21/h3,5-6,8,10,16H,1,4,7,9H2,2H3,(H,17,21).
What are the key properties of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).