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

C16H14N4S — CID 6858465

IUPAC4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)/b17-11+
InChIKeyGVNZBVMCFWWQMS-GZTJUZNOSA-N
MW294.38 g/mol
LogP3.80
Rot. Bonds3

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

4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6858465) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6858465
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)/b17-11+
InChIKeyGVNZBVMCFWWQMS-GZTJUZNOSA-N
XLogP3.80
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-amino-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2405215
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-benzyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 660524
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
3,5-Dip-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11609265
4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 2056018

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6858465) is 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GVNZBVMCFWWQMS-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)/b17-11+.
What are the key properties of 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).