5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide

C9H5BrFIN4O — CID 169404931

IUPAC5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc(I)c(Br)cc1F
InChIInChI=1S/C9H5BrFIN4O/c10-4-2-5(11)3(1-6(4)12)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyGOHOVUHQGNWELP-UHFFFAOYSA-N
MW410.97 g/mol
LogP2.08
Rot. Bonds2

About 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide

5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide (PubChem CID 169404931) has the molecular formula C9H5BrFIN4O and a molecular weight of 410.97 g/mol. Its IUPAC name is 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide
PubChem CID169404931
Molecular FormulaC9H5BrFIN4O
Molecular Weight410.97 g/mol
Exact Mass409.87
IUPAC Name5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc(I)c(Br)cc1F
InChIInChI=1S/C9H5BrFIN4O/c10-4-2-5(11)3(1-6(4)12)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyGOHOVUHQGNWELP-UHFFFAOYSA-N
XLogP2.08
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152
5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169404863
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402175
5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169402280
5-(3-bromo-4-fluoro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404864
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
5-bromo-2-fluoro-4-iodobenzamide
CID 164523655
5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404858
5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404458
5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
CID 169402148
3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169402766

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide (CID 169404931) is 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cc(I)c(Br)cc1F.
What is the InChIKey of 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide?
The InChIKey is GOHOVUHQGNWELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFIN4O/c10-4-2-5(11)3(1-6(4)12)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16).
What are the key properties of 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide?
5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide has a molecular weight of 410.97 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).