3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione

C10H9Cl2N3OS — CID 4986676

IUPAC3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2cc(Cl)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,17)
InChIKeyVYPDUEVSZKQUSS-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.36
Rot. Bonds3

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

3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4986676) has the molecular formula C10H9Cl2N3OS and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4986676
Molecular FormulaC10H9Cl2N3OS
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2cc(Cl)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,17)
InChIKeyVYPDUEVSZKQUSS-UHFFFAOYSA-N
XLogP3.36
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 19619420
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 1092713
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 5299085
4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 46203466
3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 2794822
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 59755573
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
1,4-dichloro-2-(2,2-dimethylpropoxy)benzene
CID 66988103
2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 126650237

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 4986676) is 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(COc2cc(Cl)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VYPDUEVSZKQUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,17).
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4986676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).