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

C15H14N4S2 — CID 6880400

IUPAC3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)c1
InChIInChI=1S/C15H14N4S2/c1-10-4-3-5-12(8-10)14-17-18-15(20)19(14)16-9-13-7-6-11(2)21-13/h3-9H,1-2H3,(H,18,20)/b16-9+
InChIKeyDHHPDNYDLDEALB-CXUHLZMHSA-N
MW314.44 g/mol
LogP4.17
Rot. Bonds3

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

3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6880400) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6880400
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)c1
InChIInChI=1S/C15H14N4S2/c1-10-4-3-5-12(8-10)14-17-18-15(20)19(14)16-9-13-7-6-11(2)21-13/h3-9H,1-2H3,(H,18,20)/b16-9+
InChIKeyDHHPDNYDLDEALB-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6880400) is 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)c1.
What is the InChIKey of 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DHHPDNYDLDEALB-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-10-4-3-5-12(8-10)14-17-18-15(20)19(14)16-9-13-7-6-11(2)21-13/h3-9H,1-2H3,(H,18,20)/b16-9+.
What are the key properties of 3-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-methylphenyl)-4-[(E)-(5-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-(3-methylphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6880400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).