6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione

C7H7N5S — CID 130961631

IUPAC6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc[nH]2)nn1
InChIInChI=1S/C7H7N5S/c1-12-3-6(10-11-12)5-2-7(13)9-4-8-5/h2-4H,1H3,(H,8,9,13)
InChIKeyAFJONWXREGLGBJ-UHFFFAOYSA-N
MW193.24 g/mol
LogP0.93
Rot. Bonds1

About 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione

6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 130961631) has the molecular formula C7H7N5S and a molecular weight of 193.24 g/mol. Its IUPAC name is 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID130961631
Molecular FormulaC7H7N5S
Molecular Weight193.24 g/mol
Exact Mass193.04
IUPAC Name6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc[nH]2)nn1
InChIInChI=1S/C7H7N5S/c1-12-3-6(10-11-12)5-2-7(13)9-4-8-5/h2-4H,1H3,(H,8,9,13)
InChIKeyAFJONWXREGLGBJ-UHFFFAOYSA-N
XLogP0.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione (CID 130961631) is 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc[nH]2)nn1.
What is the InChIKey of 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is AFJONWXREGLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5S/c1-12-3-6(10-11-12)5-2-7(13)9-4-8-5/h2-4H,1H3,(H,8,9,13).
What are the key properties of 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 193.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyltriazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 130961631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).