6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione

C7H7N5S — CID 130648703

IUPAC6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1ncnc1-c1ccnc(=S)[nH]1
InChIInChI=1S/C7H7N5S/c1-12-6(9-4-10-12)5-2-3-8-7(13)11-5/h2-4H,1H3,(H,8,11,13)
InChIKeyYTIMWDSHKHJRCV-UHFFFAOYSA-N
MW193.24 g/mol
LogP0.93
Rot. Bonds1

About 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione

6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione (PubChem CID 130648703) has the molecular formula C7H7N5S and a molecular weight of 193.24 g/mol. Its IUPAC name is 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
PubChem CID130648703
Molecular FormulaC7H7N5S
Molecular Weight193.24 g/mol
Exact Mass193.04
IUPAC Name6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1ncnc1-c1ccnc(=S)[nH]1
InChIInChI=1S/C7H7N5S/c1-12-6(9-4-10-12)5-2-3-8-7(13)11-5/h2-4H,1H3,(H,8,11,13)
InChIKeyYTIMWDSHKHJRCV-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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Related Compounds

5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
CID 130900382
7-Methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
CID 15618574
5-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-thione
CID 105886252
6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidin-2-one
CID 133624713
5-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrazine-2-thione
CID 137195872

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione (CID 130648703) is 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione is Cn1ncnc1-c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The InChIKey is YTIMWDSHKHJRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5S/c1-12-6(9-4-10-12)5-2-3-8-7(13)11-5/h2-4H,1H3,(H,8,11,13).
What are the key properties of 6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-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-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 130648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).