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

C13H16N4OS — CID 2958850

IUPAC3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccccc1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-8-18-12-7-5-4-6-11(12)9-14-17-10(2)15-16-13(17)19/h3-7,14H,1,8-9H2,2H3,(H,16,19)
InChIKeyORQJREZNZGFASY-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.56
Rot. Bonds6

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

3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2958850) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2958850
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccccc1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-8-18-12-7-5-4-6-11(12)9-14-17-10(2)15-16-13(17)19/h3-7,14H,1,8-9H2,2H3,(H,16,19)
InChIKeyORQJREZNZGFASY-UHFFFAOYSA-N
XLogP2.56
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[(2,6-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 847810
4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 2215170
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-[(5-bromo-2-methoxybenzyl)amino]-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2027065
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2958850) is 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1ccccc1CNn1c(C)n[nH]c1=S.
What is the InChIKey of 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ORQJREZNZGFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-8-18-12-7-5-4-6-11(12)9-14-17-10(2)15-16-13(17)19/h3-7,14H,1,8-9H2,2H3,(H,16,19).
What are the key properties of 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2958850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).