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

C13H14ClN3OS — CID 764371

IUPAC3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-9(2)7-17-12(15-16-13(17)19)8-18-11-5-3-10(14)4-6-11/h3-6H,1,7-8H2,2H3,(H,16,19)
InChIKeyYUWBEGIIMMQAQS-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.75
Rot. Bonds5

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

3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764371) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
PubChem CID764371
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-9(2)7-17-12(15-16-13(17)19)8-18-11-5-3-10(14)4-6-11/h3-6H,1,7-8H2,2H3,(H,16,19)
InChIKeyYUWBEGIIMMQAQS-UHFFFAOYSA-N
XLogP3.75
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione (CID 764371) is 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione is C=C(C)Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YUWBEGIIMMQAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9(2)7-17-12(15-16-13(17)19)8-18-11-5-3-10(14)4-6-11/h3-6H,1,7-8H2,2H3,(H,16,19).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.80 g/mol, XLogP of 3.75, 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-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).