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

C14H10ClN3S — CID 692215

IUPAC3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C14H10ClN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
InChIKeyXEEMRZODAMAXOV-UHFFFAOYSA-N
MW287.78 g/mol
LogP4.25
Rot. Bonds2

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

3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 692215) has the molecular formula C14H10ClN3S and a molecular weight of 287.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID692215
Molecular FormulaC14H10ClN3S
Molecular Weight287.78 g/mol
Exact Mass287.03
IUPAC Name3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C14H10ClN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
InChIKeyXEEMRZODAMAXOV-UHFFFAOYSA-N
XLogP4.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 5253513
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4776200
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391479
1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 1473302
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3079562

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 692215) is 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XEEMRZODAMAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19).
What are the key properties of 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.78 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 692215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).