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

C6H5N5S — CID 106476346

IUPAC2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(-c2cn[nH]n2)[nH]1
InChIInChI=1S/C6H5N5S/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11)
InChIKeyCHUJOFYOGJYHNG-UHFFFAOYSA-N
MW179.21 g/mol
LogP0.92
Rot. Bonds1

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

2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione (PubChem CID 106476346) has the molecular formula C6H5N5S and a molecular weight of 179.21 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione
PubChem CID106476346
Molecular FormulaC6H5N5S
Molecular Weight179.21 g/mol
Exact Mass179.03
IUPAC Name2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(-c2cn[nH]n2)[nH]1
InChIInChI=1S/C6H5N5S/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11)
InChIKeyCHUJOFYOGJYHNG-UHFFFAOYSA-N
XLogP0.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2H-triazol-4-yl)-1H-pyrimidine-6-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

2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione
CID 106476348
2-methyl-1H-pyrimidine-6-thione
CID 5371496
2-(2H-triazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 136923432
2-butan-2-yl-1H-pyrimidine-6-thione
CID 106476513
2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
CID 4600808
2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
2-(1-methoxypropyl)-1H-pyrimidine-6-thione
CID 106476491
3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole
CID 57317600
2-(dimethylamino)-1H-pyrimidine-6-thione
CID 64829651
2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione
CID 106794204
4-amino-2H-triazine-5-thione
CID 68762394
2-(6-sulfanylidene-1H-pyrimidin-2-yl)acetic acid
CID 70472734

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione (CID 106476346) is 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione is S=c1ccnc(-c2cn[nH]n2)[nH]1.
What is the InChIKey of 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione?
The InChIKey is CHUJOFYOGJYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5S/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11).
What are the key properties of 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione?
2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione has a molecular weight of 179.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).