N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide

C8H11BrN4O2 — CID 130948425

IUPACN-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1(CBr)CCOC1)c1cn[nH]n1
InChIInChI=1S/C8H11BrN4O2/c9-4-8(1-2-15-5-8)11-7(14)6-3-10-13-12-6/h3H,1-2,4-5H2,(H,11,14)(H,10,12,13)
InChIKeyPVMDTJMDECUDGF-UHFFFAOYSA-N
MW275.11 g/mol
LogP0.09
Rot. Bonds3

About N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide

N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide (PubChem CID 130948425) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide
PubChem CID130948425
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC NameN-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1(CBr)CCOC1)c1cn[nH]n1
InChIInChI=1S/C8H11BrN4O2/c9-4-8(1-2-15-5-8)11-7(14)6-3-10-13-12-6/h3H,1-2,4-5H2,(H,11,14)(H,10,12,13)
InChIKeyPVMDTJMDECUDGF-UHFFFAOYSA-N
XLogP0.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2H-triazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 64890738
N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106304730
N-[1-(aminomethyl)cyclopentyl]-2H-triazole-4-carboxamide
CID 63888380
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
CID 96539972
N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide
CID 106301043
2H-triazole-4-carbohydrazide
CID 50989778
N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 106300856
N-[4-(aminomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106297346
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 114040994

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide (CID 130948425) is N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide is O=C(NC1(CBr)CCOC1)c1cn[nH]n1.
What is the InChIKey of N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is PVMDTJMDECUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2/c9-4-8(1-2-15-5-8)11-7(14)6-3-10-13-12-6/h3H,1-2,4-5H2,(H,11,14)(H,10,12,13).
What are the key properties of N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide?
N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 275.11 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 130948425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).