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

C15H14N4S2 — CID 6862911

IUPAC3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)cc1
InChIInChI=1S/C15H14N4S2/c1-10-3-5-12(6-4-10)14-17-18-15(20)19(14)16-9-13-11(2)7-8-21-13/h3-9H,1-2H3,(H,18,20)/b16-9+
InChIKeyRWNDBLPDJBCYPU-CXUHLZMHSA-N
MW314.44 g/mol
LogP4.17
Rot. Bonds3

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

3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6862911) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6862911
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)cc1
InChIInChI=1S/C15H14N4S2/c1-10-3-5-12(6-4-10)14-17-18-15(20)19(14)16-9-13-11(2)7-8-21-13/h3-9H,1-2H3,(H,18,20)/b16-9+
InChIKeyRWNDBLPDJBCYPU-CXUHLZMHSA-N
XLogP4.17
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6862911) is 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RWNDBLPDJBCYPU-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-10-3-5-12(6-4-10)14-17-18-15(20)19(14)16-9-13-11(2)7-8-21-13/h3-9H,1-2H3,(H,18,20)/b16-9+.
What are the key properties of 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 314.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6862911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).