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

C8H6ClN3S — CID 679485

IUPAC5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2Cl)[nH][nH]1
InChIInChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyQYWRKNBGNJZYLS-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.79
Rot. Bonds1

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

5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 679485) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID679485
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2Cl)[nH][nH]1
InChIInChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyQYWRKNBGNJZYLS-UHFFFAOYSA-N
XLogP2.79
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 689099
5-Phenyl-s-triazole-3-thiol
CID 698268
5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 749987
5-(2,5-Dichlorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 3791918
5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 689102
2-(2-Chlorophenyl)[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
CID 8071049
5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 838365
2-Benzyl-5-(2-chloro-phenyl)-2H-[1,2,4]triazole-3-thiol
CID 17903299
3-(3,5-dichlorophenyl)-1H-1,2,4-triazole-5-thiol
CID 2743162
5-(4-Fluorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 838364
5-[(4-chlorophenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 1550520
4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 689058

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 679485) is 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2Cl)[nH][nH]1.
What is the InChIKey of 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QYWRKNBGNJZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13).
What are the key properties of 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 211.68 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 679485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).