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

C9H10N4S — CID 963491

IUPAC4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2N)c1
InChIInChI=1S/C9H10N4S/c1-6-3-2-4-7(5-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyIVNCIEVZGZDKTH-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.63
Rot. Bonds1

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

4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 963491) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID963491
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2N)c1
InChIInChI=1S/C9H10N4S/c1-6-3-2-4-7(5-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyIVNCIEVZGZDKTH-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 963491) is 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2N)c1.
What is the InChIKey of 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IVNCIEVZGZDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-3-2-4-7(5-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14).
What are the key properties of 4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-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-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 963491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).