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

C22H18N4OS — CID 10620188

IUPAC4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C22H18N4OS/c27-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20-24-25-21(28)26(20)23-16-17-10-4-1-5-11-17/h1-16,27H,(H,25,28)/b23-16+
InChIKeyHDPUYBHTTGEJAS-XQNSMLJCSA-N
MW386.48 g/mol
LogP4.11
Rot. Bonds5

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

4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 10620188) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID10620188
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C22H18N4OS/c27-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20-24-25-21(28)26(20)23-16-17-10-4-1-5-11-17/h1-16,27H,(H,25,28)/b23-16+
InChIKeyHDPUYBHTTGEJAS-XQNSMLJCSA-N
XLogP4.11
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 10620188) is 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)(c1ccccc1)c1n[nH]c(=S)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HDPUYBHTTGEJAS-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20-24-25-21(28)26(20)23-16-17-10-4-1-5-11-17/h1-16,27H,(H,25,28)/b23-16+.
What are the key properties of 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 386.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10620188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).