4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H14N4OS — CID 948388

IUPAC4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccc(O)c1
InChIInChI=1S/C16H14N4OS/c1-11-5-2-3-8-14(11)15-18-19-16(22)20(15)17-10-12-6-4-7-13(21)9-12/h2-10,21H,1H3,(H,19,22)
InChIKeyUYUITPCYFSMPPF-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds3

About 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 948388) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID948388
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccc(O)c1
InChIInChI=1S/C16H14N4OS/c1-11-5-2-3-8-14(11)15-18-19-16(22)20(15)17-10-12-6-4-7-13(21)9-12/h2-10,21H,1H3,(H,19,22)
InChIKeyUYUITPCYFSMPPF-UHFFFAOYSA-N
XLogP3.50
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
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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Related Compounds

4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5423287
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
3-(2-methylphenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6135008
3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877639
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 886889
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 948388) is 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccc(O)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UYUITPCYFSMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-5-2-3-8-14(11)15-18-19-16(22)20(15)17-10-12-6-4-7-13(21)9-12/h2-10,21H,1H3,(H,19,22).
What are the key properties of 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 948388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).