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

C9H15BrN4O — CID 114315320

IUPACN-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cn[nH]n1
InChIInChI=1S/C9H15BrN4O/c1-3-9(4-2,6-10)12-8(15)7-5-11-14-13-7/h5H,3-4,6H2,1-2H3,(H,12,15)(H,11,13,14)
InChIKeyAEFAXCGDRUPZEL-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.49
Rot. Bonds5

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

N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide (PubChem CID 114315320) has the molecular formula C9H15BrN4O and a molecular weight of 275.15 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide
PubChem CID114315320
Molecular FormulaC9H15BrN4O
Molecular Weight275.15 g/mol
Exact Mass274.04
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cn[nH]n1
InChIInChI=1S/C9H15BrN4O/c1-3-9(4-2,6-10)12-8(15)7-5-11-14-13-7/h5H,3-4,6H2,1-2H3,(H,12,15)(H,11,13,14)
InChIKeyAEFAXCGDRUPZEL-UHFFFAOYSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.49
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-[1-bromo-2-(bromomethyl)butan-2-yl]-2H-triazole-4-carboxamide
CID 107868064
N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide
CID 79038825
N-propyl-2H-triazole-4-carboxamide
CID 54219715
2H-triazole-4-carbohydrazide
CID 50989778
N-ethoxy-2H-triazole-4-carboxamide
CID 61071491
N-[2-(4-fluorophenyl)propan-2-yl]-2H-triazole-4-carboxamide
CID 110475476
N-[1-bromo-2-(bromomethyl)butan-2-yl]-6-methylpyridine-2-carboxamide
CID 107868094
N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
CID 114315150
N-[2-(4-methoxyphenyl)propan-2-yl]-2H-triazole-4-carboxamide
CID 110475495
N-[3-(bromomethyl)pentan-3-yl]-2,6-dimethylpyridine-3-carboxamide
CID 113275834
N-[2-(carbamoylamino)ethyl]-2H-triazole-4-carboxamide
CID 78995318
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide (CID 114315320) is N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide is CCC(CC)(CBr)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is AEFAXCGDRUPZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O/c1-3-9(4-2,6-10)12-8(15)7-5-11-14-13-7/h5H,3-4,6H2,1-2H3,(H,12,15)(H,11,13,14).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 275.15 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 114315320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).