4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione

C17H17N5OS — CID 10593180

IUPAC4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCON=C(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H17N5OS/c18-22-15(19-20-17(22)24)11-12-23-21-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,18H2,(H,20,24)
InChIKeyROCSZLPDAVJUNE-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.67
Rot. Bonds6

About 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 10593180) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione
PubChem CID10593180
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCON=C(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H17N5OS/c18-22-15(19-20-17(22)24)11-12-23-21-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,18H2,(H,20,24)
InChIKeyROCSZLPDAVJUNE-UHFFFAOYSA-N
XLogP2.67
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione
CID 10563514
4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
CID 150493806
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 29070772
4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
CID 3688231
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489
3-hydrazinyl-5-[2-[(E)-1-phenylethylideneamino]oxyethyl]-1,2,4-triazol-4-amine
CID 11022129
4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
CID 79191820
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 102219732
N-(3,3-dimethylbutoxy)-1,1-diphenylmethanimine
CID 164930301
4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 713131

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione (CID 10593180) is 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCON=C(c2ccccc2)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ROCSZLPDAVJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c18-22-15(19-20-17(22)24)11-12-23-21-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,18H2,(H,20,24).
What are the key properties of 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10593180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).