ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate

C10H9BrN4O4 — CID 23935837

IUPACethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Br)o2)n[nH]1
InChIInChI=1S/C10H9BrN4O4/c1-2-18-9(17)7-12-10(15-14-7)13-8(16)5-3-4-6(11)19-5/h3-4H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyXDUBLFFHGFFPHJ-UHFFFAOYSA-N
MW329.11 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 23935837) has the molecular formula C10H9BrN4O4 and a molecular weight of 329.11 g/mol. Its IUPAC name is ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID23935837
Molecular FormulaC10H9BrN4O4
Molecular Weight329.11 g/mol
Exact Mass327.98
IUPAC Nameethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Br)o2)n[nH]1
InChIInChI=1S/C10H9BrN4O4/c1-2-18-9(17)7-12-10(15-14-7)13-8(16)5-3-4-6(11)19-5/h3-4H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyXDUBLFFHGFFPHJ-UHFFFAOYSA-N
XLogP1.59
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
ethyl 5-[[(5-bromofuran-2-carbonyl)amino]methyl]furan-2-carboxylate
CID 71976281
4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
CID 2316100
5-bromo-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 841537
ethyl 4-[2-[2-(5-bromofuran-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4932656
5-bromo-N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 47038570
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2530916
5-bromo-N-[2-oxo-2-[(5-propyl-1H-pyrazol-3-yl)amino]ethyl]furan-2-carboxamide
CID 115619805
N-(2-amino-4,6-dimethylphenyl)-5-bromofuran-2-carboxamide
CID 91687418
N-(2-amino-4-bromo-6-methylphenyl)-5-bromofuran-2-carboxamide
CID 43550021
5-bromo-N-(3-methoxy-6-methyl-2-pyridinyl)furan-2-carboxamide
CID 71865902

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate (CID 23935837) is ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(Br)o2)n[nH]1.
What is the InChIKey of ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is XDUBLFFHGFFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O4/c1-2-18-9(17)7-12-10(15-14-7)13-8(16)5-3-4-6(11)19-5/h3-4H,2H2,1H3,(H2,12,13,14,15,16).
What are the key properties of ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 329.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 23935837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).