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

C21H17N3OS — CID 139016631

IUPAC3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)19-22-23-20(26)24(19)18-14-8-3-9-15-18/h1-15,25H,(H,23,26)
InChIKeyMIPMTFWXZDGFOZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.21
Rot. Bonds4

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

3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 139016631) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID139016631
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)19-22-23-20(26)24(19)18-14-8-3-9-15-18/h1-15,25H,(H,23,26)
InChIKeyMIPMTFWXZDGFOZ-UHFFFAOYSA-N
XLogP4.21
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 139016631) is 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MIPMTFWXZDGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)19-22-23-20(26)24(19)18-14-8-3-9-15-18/h1-15,25H,(H,23,26).
What are the key properties of 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 359.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(diphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139016631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).