N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide

C7H11BrN4O — CID 80665711

IUPACN-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide
SMILESCC(Br)CN(C)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H11BrN4O/c1-5(8)4-12(2)7(13)6-3-9-11-10-6/h3,5H,4H2,1-2H3,(H,9,10,11)
InChIKeyIPWOJEVCEGXQMX-UHFFFAOYSA-N
MW247.10 g/mol
LogP0.66
Rot. Bonds3

About N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide

N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide (PubChem CID 80665711) has the molecular formula C7H11BrN4O and a molecular weight of 247.10 g/mol. Its IUPAC name is N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide
PubChem CID80665711
Molecular FormulaC7H11BrN4O
Molecular Weight247.10 g/mol
Exact Mass246.01
IUPAC NameN-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide
SMILESCC(Br)CN(C)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H11BrN4O/c1-5(8)4-12(2)7(13)6-3-9-11-10-6/h3,5H,4H2,1-2H3,(H,9,10,11)
InChIKeyIPWOJEVCEGXQMX-UHFFFAOYSA-N
XLogP0.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide (CID 80665711) is N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide is CC(Br)CN(C)C(=O)c1cn[nH]n1.
What is the InChIKey of N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide?
The InChIKey is IPWOJEVCEGXQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O/c1-5(8)4-12(2)7(13)6-3-9-11-10-6/h3,5H,4H2,1-2H3,(H,9,10,11).
What are the key properties of N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide?
N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide has a molecular weight of 247.10 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 80665711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).