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

C14H18N4O2S — CID 4109208

IUPAC4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC
InChIInChI=1S/C14H18N4O2S/c1-4-7-20-12-6-5-11(8-13(12)19-3)9-15-18-10(2)16-17-14(18)21/h4-6,8,15H,1,7,9H2,2-3H3,(H,17,21)
InChIKeyCUMZSOKWISZHGO-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds7

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

4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4109208) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4109208
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC
InChIInChI=1S/C14H18N4O2S/c1-4-7-20-12-6-5-11(8-13(12)19-3)9-15-18-10(2)16-17-14(18)21/h4-6,8,15H,1,7,9H2,2-3H3,(H,17,21)
InChIKeyCUMZSOKWISZHGO-UHFFFAOYSA-N
XLogP2.57
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
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-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4109208) is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is C=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CUMZSOKWISZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-7-20-12-6-5-11(8-13(12)19-3)9-15-18-10(2)16-17-14(18)21/h4-6,8,15H,1,7,9H2,2-3H3,(H,17,21).
What are the key properties of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).