4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione

C14H14N6S — CID 171988727

IUPAC4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)nc(-c2n[nH]c(=S)n2Nc2ccccc2)n1
InChIInChI=1S/C14H14N6S/c1-9-8-10(2)16-12(15-9)13-17-18-14(21)20(13)19-11-6-4-3-5-7-11/h3-8,19H,1-2H3,(H,18,21)
InChIKeyCCBBDOVBDDWYLL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.89
Rot. Bonds3

About 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione

4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 171988727) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID171988727
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)nc(-c2n[nH]c(=S)n2Nc2ccccc2)n1
InChIInChI=1S/C14H14N6S/c1-9-8-10(2)16-12(15-9)13-17-18-14(21)20(13)19-11-6-4-3-5-7-11/h3-8,19H,1-2H3,(H,18,21)
InChIKeyCCBBDOVBDDWYLL-UHFFFAOYSA-N
XLogP2.89
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione (CID 171988727) is 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)nc(-c2n[nH]c(=S)n2Nc2ccccc2)n1.
What is the InChIKey of 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CCBBDOVBDDWYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S/c1-9-8-10(2)16-12(15-9)13-17-18-14(21)20(13)19-11-6-4-3-5-7-11/h3-8,19H,1-2H3,(H,18,21).
What are the key properties of 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione?
4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 298.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 171988727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).