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

C13H15N3O2S — CID 1092834

IUPAC3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-3-8-16-12(14-15-13(16)19)9-18-11-7-5-4-6-10(11)17-2/h3-7H,1,8-9H2,2H3,(H,15,19)
InChIKeyDABRDESRHVVWCY-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.71
Rot. Bonds6

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

3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1092834) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1092834
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-3-8-16-12(14-15-13(16)19)9-18-11-7-5-4-6-10(11)17-2/h3-7H,1,8-9H2,2H3,(H,15,19)
InChIKeyDABRDESRHVVWCY-UHFFFAOYSA-N
XLogP2.71
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

3-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092866
3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 956147
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 17060388
3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17376806
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2981778
3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 135398278

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1092834) is 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccccc2OC)n[nH]c1=S.
What is the InChIKey of 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DABRDESRHVVWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-8-16-12(14-15-13(16)19)9-18-11-7-5-4-6-10(11)17-2/h3-7H,1,8-9H2,2H3,(H,15,19).
What are the key properties of 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1092834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).