3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C14H12N4S2 — CID 886889

IUPAC3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccs1
InChIInChI=1S/C14H12N4S2/c1-10-5-2-3-7-12(10)13-16-17-14(19)18(13)15-9-11-6-4-8-20-11/h2-9H,1H3,(H,17,19)
InChIKeyPFGMMYCRIYACFO-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.86
Rot. Bonds3

About 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 886889) has the molecular formula C14H12N4S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID886889
Molecular FormulaC14H12N4S2
Molecular Weight300.41 g/mol
Exact Mass300.05
IUPAC Name3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccs1
InChIInChI=1S/C14H12N4S2/c1-10-5-2-3-7-12(10)13-16-17-14(19)18(13)15-9-11-6-4-8-20-11/h2-9H,1H3,(H,17,19)
InChIKeyPFGMMYCRIYACFO-UHFFFAOYSA-N
XLogP3.86
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.86
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-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-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

Related Compounds

4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6403976
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6868074
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5423287
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
3-pyridin-3-yl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6867355
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135620411
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 886889) is 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccs1.
What is the InChIKey of 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is PFGMMYCRIYACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S2/c1-10-5-2-3-7-12(10)13-16-17-14(19)18(13)15-9-11-6-4-8-20-11/h2-9H,1H3,(H,17,19).
What are the key properties of 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 300.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 886889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).