N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide

C8H12Br2N4O — CID 107868064

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1cn[nH]n1
InChIInChI=1S/C8H12Br2N4O/c1-2-8(4-9,5-10)12-7(15)6-3-11-14-13-6/h3H,2,4-5H2,1H3,(H,12,15)(H,11,13,14)
InChIKeyCNMCFWBEUKCHFB-UHFFFAOYSA-N
MW340.02 g/mol
LogP1.47
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide (PubChem CID 107868064) has the molecular formula C8H12Br2N4O and a molecular weight of 340.02 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide
PubChem CID107868064
Molecular FormulaC8H12Br2N4O
Molecular Weight340.02 g/mol
Exact Mass337.94
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1cn[nH]n1
InChIInChI=1S/C8H12Br2N4O/c1-2-8(4-9,5-10)12-7(15)6-3-11-14-13-6/h3H,2,4-5H2,1H3,(H,12,15)(H,11,13,14)
InChIKeyCNMCFWBEUKCHFB-UHFFFAOYSA-N
XLogP1.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1H-1,2,3-triazole-4-carboxamide
CID 53950134
N-(1-fluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxamide
CID 130635171
N-propyl-2H-triazole-4-carboxamide
CID 54219715
N-butyl-2H-triazole-4-carboxamide
CID 54543134
N-propan-2-yl-2H-triazole-4-carboxamide
CID 61070011
N-tert-butyl-2H-triazole-4-carboxamide
CID 61244635
N-[2-(methylamino)ethyl]-2H-triazole-4-carboxamide
CID 63282930
N-(2,2-dimethylpropyl)-2H-triazole-4-carboxamide
CID 69187212
N-[2-(dimethylamino)ethyl]-2H-triazole-4-carboxamide
CID 78968007
N-pentyl-2H-triazole-4-carboxamide
CID 112732650
N-(3-amino-2,2-dimethylpropyl)-2H-triazole-4-carboxamide
CID 115365778
N-tert-butyl-3-methyltriazole-4-carboxamide
CID 130732003

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide (CID 107868064) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide is CCC(CBr)(CBr)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide?
The InChIKey is CNMCFWBEUKCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N4O/c1-2-8(4-9,5-10)12-7(15)6-3-11-14-13-6/h3H,2,4-5H2,1H3,(H,12,15)(H,11,13,14).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide has a molecular weight of 340.02 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 107868064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).