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

C12H12ClN3OS — CID 972509

IUPAC3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-2-6-16-11(14-15-12(16)18)8-17-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,15,18)
InChIKeyOTSLKVBBEXNIDL-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.36
Rot. Bonds5

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

3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 972509) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID972509
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-2-6-16-11(14-15-12(16)18)8-17-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,15,18)
InChIKeyOTSLKVBBEXNIDL-UHFFFAOYSA-N
XLogP3.36
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 17060388
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17376806
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-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092834
2-[[5-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2989038
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
3-[(3-methylphenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
CID 818328
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 918814

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 972509) is 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OTSLKVBBEXNIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-2-6-16-11(14-15-12(16)18)8-17-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,15,18).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 972509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).