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

C16H14N4OS — CID 6879252

IUPAC4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C16H14N4OS/c1-21-14-10-6-5-9-13(14)15-18-19-16(22)20(15)17-11-12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)/b17-11+
InChIKeyUPUFGCBENWZJIU-GZTJUZNOSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds4

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

4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879252) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879252
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C16H14N4OS/c1-21-14-10-6-5-9-13(14)15-18-19-16(22)20(15)17-11-12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)/b17-11+
InChIKeyUPUFGCBENWZJIU-GZTJUZNOSA-N
XLogP3.50
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
4-benzyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 899156
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879252) is 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UPUFGCBENWZJIU-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-21-14-10-6-5-9-13(14)15-18-19-16(22)20(15)17-11-12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)/b17-11+.
What are the key properties of 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).