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

C9H10N4S — CID 2405215

IUPAC4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyCUEYNOAJNUCBAP-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.63
Rot. Bonds1

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

4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2405215) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2405215
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyCUEYNOAJNUCBAP-UHFFFAOYSA-N
XLogP1.63
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-4H-1,2,4-triazole-3-thiol
CID 767235
5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702150
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3772598
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
4-Amino-5-((4-fluorophenyl)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2526775

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2405215) is 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CUEYNOAJNUCBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14).
What are the key properties of 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2405215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).