5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine

C9H9BrN4O2S — CID 103099058

IUPAC5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)c1ccc(-n2nc(N)nc2Br)cc1
InChIInChI=1S/C9H9BrN4O2S/c1-17(15,16)7-4-2-6(3-5-7)14-8(10)12-9(11)13-14/h2-5H,1H3,(H2,11,13)
InChIKeyHEWGTNKLQLDVFY-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.02
Rot. Bonds2

About 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine

5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine (PubChem CID 103099058) has the molecular formula C9H9BrN4O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine
PubChem CID103099058
Molecular FormulaC9H9BrN4O2S
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)c1ccc(-n2nc(N)nc2Br)cc1
InChIInChI=1S/C9H9BrN4O2S/c1-17(15,16)7-4-2-6(3-5-7)14-8(10)12-9(11)13-14/h2-5H,1H3,(H2,11,13)
InChIKeyHEWGTNKLQLDVFY-UHFFFAOYSA-N
XLogP1.02
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)benzamide
CID 103099107
6-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 103341254
3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976584
2-(4-methylsulfonylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-amine
CID 122402968
4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886132
3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazol-5-amine
CID 91872028
6-bromo-3-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-2-amine
CID 79280401
1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
CID 21455595
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 10204836
5-methyl-1-(4-methylsulfonylphenyl)pyrazole
CID 174605687
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
4-chloro-1-(4-methylsulfonylphenyl)benzimidazol-2-amine
CID 104836835

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine (CID 103099058) is 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine is CS(=O)(=O)c1ccc(-n2nc(N)nc2Br)cc1.
What is the InChIKey of 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is HEWGTNKLQLDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2S/c1-17(15,16)7-4-2-6(3-5-7)14-8(10)12-9(11)13-14/h2-5H,1H3,(H2,11,13).
What are the key properties of 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine?
5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 317.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 103099058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).