2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C7H8BrF3N4O4S — CID 106466016

IUPAC2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H8BrF3N4O4S/c1-14-6(5(8)12-13-14)20(18,19)15(2-4(16)17)3-7(9,10)11/h2-3H2,1H3,(H,16,17)
InChIKeyRTMDXJOPLVAZQH-UHFFFAOYSA-N
MW381.13 g/mol
LogP0.22
Rot. Bonds5

About 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106466016) has the molecular formula C7H8BrF3N4O4S and a molecular weight of 381.13 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106466016
Molecular FormulaC7H8BrF3N4O4S
Molecular Weight381.13 g/mol
Exact Mass379.94
IUPAC Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H8BrF3N4O4S/c1-14-6(5(8)12-13-14)20(18,19)15(2-4(16)17)3-7(9,10)11/h2-3H2,1H3,(H,16,17)
InChIKeyRTMDXJOPLVAZQH-UHFFFAOYSA-N
XLogP0.22
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
CID 106467538
2-[(2-methylpyrazol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104709691
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-ethylamino]-N-ethylacetamide
CID 106467501
5-bromo-N-(1-cyclopropylethyl)-3-methyl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
CID 106467709
methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
CID 106467198
5-bromo-N-ethyl-N-(2-ethylbutyl)-3-methyltriazole-4-sulfonamide
CID 106467629
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 106467757
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 103354592
2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258315
3-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 106468313
2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265466
5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
CID 106468130

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106466016) is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1nnc(Br)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RTMDXJOPLVAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N4O4S/c1-14-6(5(8)12-13-14)20(18,19)15(2-4(16)17)3-7(9,10)11/h2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 381.13 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106466016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).