3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione

C10H12N4S — CID 64573237

IUPAC3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cn2c(N)n[nH]c2=S)c1
InChIInChI=1S/C10H12N4S/c1-7-3-2-4-8(5-7)6-14-9(11)12-13-10(14)15/h2-5H,6H2,1H3,(H2,11,12)(H,13,15)
InChIKeyZGSSUYFQDBMTLP-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.88
Rot. Bonds2

About 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64573237) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID64573237
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cn2c(N)n[nH]c2=S)c1
InChIInChI=1S/C10H12N4S/c1-7-3-2-4-8(5-7)6-14-9(11)12-13-10(14)15/h2-5H,6H2,1H3,(H2,11,12)(H,13,15)
InChIKeyZGSSUYFQDBMTLP-UHFFFAOYSA-N
XLogP1.88
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-4-[(3-methylphenyl)methyl]-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-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 64573873
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956393
3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 64572171
5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 64571746

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 64573237) is 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(Cn2c(N)n[nH]c2=S)c1.
What is the InChIKey of 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGSSUYFQDBMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-3-2-4-8(5-7)6-14-9(11)12-13-10(14)15/h2-5H,6H2,1H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 220.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).