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

C21H16ClN3OS — CID 101438306

IUPAC3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Oc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3OS/c22-18-10-12-19(13-11-18)26-20-23-24-21(27)25(20)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13H,14H2,(H,24,27)
InChIKeyHAXJEYJTMQEWDJ-UHFFFAOYSA-N
MW393.90 g/mol
LogP6.10
Rot. Bonds5

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

3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 101438306) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID101438306
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Oc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3OS/c22-18-10-12-19(13-11-18)26-20-23-24-21(27)25(20)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13H,14H2,(H,24,27)
InChIKeyHAXJEYJTMQEWDJ-UHFFFAOYSA-N
XLogP6.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 56.10
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

4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 141384758
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
CID 52942928
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 3725535
4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
CID 135555709

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 101438306) is 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Oc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HAXJEYJTMQEWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-18-10-12-19(13-11-18)26-20-23-24-21(27)25(20)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13H,14H2,(H,24,27).
What are the key properties of 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 393.90 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 101438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).