2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C11H7BrClFN6O2S — CID 169499580

IUPAC2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3cc(F)c(Cl)c(Br)c3)nc2n1
InChIInChI=1S/C11H7BrClFN6O2S/c1-23(21,22)11-17-9(15)20-10(18-11)16-8(19-20)4-2-5(12)7(13)6(14)3-4/h2-3H,1H3,(H2,15,16,17,18,19)
InChIKeyVDNLRTRHUJAAGX-UHFFFAOYSA-N
MW421.64 g/mol
LogP1.73
Rot. Bonds2

About 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499580) has the molecular formula C11H7BrClFN6O2S and a molecular weight of 421.64 g/mol. Its IUPAC name is 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499580
Molecular FormulaC11H7BrClFN6O2S
Molecular Weight421.64 g/mol
Exact Mass419.92
IUPAC Name2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3cc(F)c(Cl)c(Br)c3)nc2n1
InChIInChI=1S/C11H7BrClFN6O2S/c1-23(21,22)11-17-9(15)20-10(18-11)16-8(19-20)4-2-5(12)7(13)6(14)3-4/h2-3H,1H3,(H2,15,16,17,18,19)
InChIKeyVDNLRTRHUJAAGX-UHFFFAOYSA-N
XLogP1.73
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chloro-6-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499664
2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499335
2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499075
2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499311
2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499259
2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499564
2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499379
5-methylsulfonyl-2-quinolin-6-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499127
2-(3-iodo-4-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499348
5-methylsulfonyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 155272530
2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499122
2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499628

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499580) is 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3cc(F)c(Cl)c(Br)c3)nc2n1.
What is the InChIKey of 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is VDNLRTRHUJAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN6O2S/c1-23(21,22)11-17-9(15)20-10(18-11)16-8(19-20)4-2-5(12)7(13)6(14)3-4/h2-3H,1H3,(H2,15,16,17,18,19).
What are the key properties of 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 421.64 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).