5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione

C8H9N5S — CID 106476719

IUPAC5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ncn[nH]2)nc(=S)c1C
InChIInChI=1S/C8H9N5S/c1-4-5(2)11-7(12-8(4)14)6-9-3-10-13-6/h3H,1-2H3,(H,9,10,13)(H,11,12,14)
InChIKeyLSFPZQYBEDEFFK-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.54
Rot. Bonds1

About 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione (PubChem CID 106476719) has the molecular formula C8H9N5S and a molecular weight of 207.26 g/mol. Its IUPAC name is 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
PubChem CID106476719
Molecular FormulaC8H9N5S
Molecular Weight207.26 g/mol
Exact Mass207.06
IUPAC Name5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ncn[nH]2)nc(=S)c1C
InChIInChI=1S/C8H9N5S/c1-4-5(2)11-7(12-8(4)14)6-9-3-10-13-6/h3H,1-2H3,(H,9,10,13)(H,11,12,14)
InChIKeyLSFPZQYBEDEFFK-UHFFFAOYSA-N
XLogP1.54
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-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 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione (CID 106476719) is 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(-c2ncn[nH]2)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The InChIKey is LSFPZQYBEDEFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S/c1-4-5(2)11-7(12-8(4)14)6-9-3-10-13-6/h3H,1-2H3,(H,9,10,13)(H,11,12,14).
What are the key properties of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione has a molecular weight of 207.26 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).