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

C12H12ClN3OS — CID 756974

IUPAC3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
InChIKeyDGUCHXFAQSKIJN-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.36
Rot. Bonds5

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

3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 756974) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID756974
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
InChIKeyDGUCHXFAQSKIJN-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-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
4-benzyl-5-[(3-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 845209
5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3163487
4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-4H-1,2,4-triazole-3-thiol
CID 1614836
4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 879174
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
4-benzyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863272
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3163486

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 756974) is 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DGUCHXFAQSKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(4-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-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 756974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).