4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione

C21H16FN3OS — CID 2797253

IUPAC4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c22-17-11-13-18(14-12-17)25-19(23-24-20(25)27)21(26,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,26H,(H,24,27)
InChIKeyNKHVLKTZMSQVQL-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.35
Rot. Bonds4

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

4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2797253) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2797253
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c22-17-11-13-18(14-12-17)25-19(23-24-20(25)27)21(26,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,26H,(H,24,27)
InChIKeyNKHVLKTZMSQVQL-UHFFFAOYSA-N
XLogP4.35
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol
CID 2796666
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135665923
5-(Hydroxybenzyl)-4-(4-methylphenyl)-2H-1,2,4-triazole-3-thione (5d)
CID 46933523
2,4-Dihydro-5-(hydroxyphenylmethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 2916282
4-(4-Fluorophenyl)-5-[hydroxy(phenyl)methyl]-2,2,4-triazole-3-thione
CID 45029374
3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 726047
3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 726049
1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea
CID 21240951
5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione
CID 101457292
3-[Hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 139016631

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2797253) is 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NKHVLKTZMSQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-17-11-13-18(14-12-17)25-19(23-24-20(25)27)21(26,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,26H,(H,24,27).
What are the key properties of 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 377.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).