1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

C14H15N7O2S — CID 59650298

IUPAC1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCc1cc(-n2nc(Nc3ccccc3)nc2N)nc(S(C)(=O)=O)n1
InChIInChI=1S/C14H15N7O2S/c1-9-8-11(18-14(16-9)24(2,22)23)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,15,17,19,20)
InChIKeyGCEAMSAFUUAILD-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.10
Rot. Bonds4

About 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 59650298) has the molecular formula C14H15N7O2S and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID59650298
Molecular FormulaC14H15N7O2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCc1cc(-n2nc(Nc3ccccc3)nc2N)nc(S(C)(=O)=O)n1
InChIInChI=1S/C14H15N7O2S/c1-9-8-11(18-14(16-9)24(2,22)23)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,15,17,19,20)
InChIKeyGCEAMSAFUUAILD-UHFFFAOYSA-N
XLogP1.10
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (CID 59650298) is 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is Cc1cc(-n2nc(Nc3ccccc3)nc2N)nc(S(C)(=O)=O)n1.
What is the InChIKey of 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is GCEAMSAFUUAILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2S/c1-9-8-11(18-14(16-9)24(2,22)23)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,15,17,19,20).
What are the key properties of 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 345.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 59650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).