1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

C9H11N5O2S — CID 90030309

IUPAC1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1cccc(-n2nc(N)nc2N)c1
InChIInChI=1S/C9H11N5O2S/c1-17(15,16)7-4-2-3-6(5-7)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13)
InChIKeyIRHARRWXHPNDFS-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.16
Rot. Bonds2

About 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 90030309) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID90030309
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1cccc(-n2nc(N)nc2N)c1
InChIInChI=1S/C9H11N5O2S/c1-17(15,16)7-4-2-3-6(5-7)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13)
InChIKeyIRHARRWXHPNDFS-UHFFFAOYSA-N
XLogP-0.16
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (CID 90030309) is 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is CS(=O)(=O)c1cccc(-n2nc(N)nc2N)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is IRHARRWXHPNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-17(15,16)7-4-2-3-6(5-7)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13).
What are the key properties of 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 253.29 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90030309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).