3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid

C9H5BrF3N7O3 — CID 71533324

IUPAC3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESNc1nc(C(F)(F)F)c(Br)nc1C(=O)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C9H5BrF3N7O3/c10-3-2(9(11,12)13)16-4(14)1(15-3)6(21)18-8-17-5(7(22)23)19-20-8/h(H2,14,16)(H,22,23)(H2,17,18,19,20,21)
InChIKeyRISQBVZZZVJMCQ-UHFFFAOYSA-N
MW396.08 g/mol
LogP0.91
Rot. Bonds3

About 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid

3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 71533324) has the molecular formula C9H5BrF3N7O3 and a molecular weight of 396.08 g/mol. Its IUPAC name is 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID71533324
Molecular FormulaC9H5BrF3N7O3
Molecular Weight396.08 g/mol
Exact Mass394.96
IUPAC Name3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESNc1nc(C(F)(F)F)c(Br)nc1C(=O)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C9H5BrF3N7O3/c10-3-2(9(11,12)13)16-4(14)1(15-3)6(21)18-8-17-5(7(22)23)19-20-8/h(H2,14,16)(H,22,23)(H2,17,18,19,20,21)
InChIKeyRISQBVZZZVJMCQ-UHFFFAOYSA-N
XLogP0.91
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid with MolForge

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Related Compounds

3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
CID 4299117
tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71533447
3-amino-6-bromo-N-[2-(dimethylamino)-2-phenylethyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 58442324
3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 19165053
methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
CID 2316100
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
3-amino-6-bromo-5-iodopyrazine-2-carboxylic acid
CID 156743414
2-bromo-3-(trifluoromethyl)quinoxaline-6-carboxylic acid
CID 22341067
3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
CID 23771252
3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 36580295
3-amino-N-[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazine-2-carboxamide
CID 56783948
5-bromo-2-fluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36580797

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid (CID 71533324) is 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid is Nc1nc(C(F)(F)F)c(Br)nc1C(=O)Nc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is RISQBVZZZVJMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N7O3/c10-3-2(9(11,12)13)16-4(14)1(15-3)6(21)18-8-17-5(7(22)23)19-20-8/h(H2,14,16)(H,22,23)(H2,17,18,19,20,21).
What are the key properties of 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 396.08 g/mol, XLogP of 0.91, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 71533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).