3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione

C10H10ClN3S — CID 170919981

IUPAC3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione
SMILESCCN1C(=S)N=NC1c1cccc(Cl)c1
InChIInChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-4-3-5-8(11)6-7/h3-6,9H,2H2,1H3
InChIKeyDYGKKESZGLSZBK-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.41
Rot. Bonds2

About 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione

3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione (PubChem CID 170919981) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione
PubChem CID170919981
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione
SMILESCCN1C(=S)N=NC1c1cccc(Cl)c1
InChIInChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-4-3-5-8(11)6-7/h3-6,9H,2H2,1H3
InChIKeyDYGKKESZGLSZBK-UHFFFAOYSA-N
XLogP3.41
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione
CID 170921789
3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione
CID 170921787
3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921806
3-[3-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921888
(4R,5S)-4-(3-chlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one
CID 70931498
(2R,3S)-2-(3-chlorophenyl)-3-methyloxirane
CID 30122314
(5R)-5-(3-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 70899680
2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 125478842
2-(3-chlorophenyl)-3-ethyl-5-propylimidazolidin-4-one
CID 83240043
2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 123206539
(3S,4R)-3-(3-chlorophenyl)-4-ethylpyrrolidine
CID 125451676
2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane
CID 90346557

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione (CID 170919981) is 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione is CCN1C(=S)N=NC1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione?
The InChIKey is DYGKKESZGLSZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-4-3-5-8(11)6-7/h3-6,9H,2H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione has a molecular weight of 239.73 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-ethyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170919981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).