N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide

C10H17BrN4O — CID 106118031

IUPACN-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C10H17BrN4O/c1-2-3-8(4-5-11)6-12-10(16)9-7-13-15-14-9/h7-8H,2-6H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyDPPXXBWQNAHGJF-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.74
Rot. Bonds7

About N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide

N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide (PubChem CID 106118031) has the molecular formula C10H17BrN4O and a molecular weight of 289.18 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide
PubChem CID106118031
Molecular FormulaC10H17BrN4O
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC NameN-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C10H17BrN4O/c1-2-3-8(4-5-11)6-12-10(16)9-7-13-15-14-9/h7-8H,2-6H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyDPPXXBWQNAHGJF-UHFFFAOYSA-N
XLogP1.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.74
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-propyl-2H-triazole-4-carboxamide
CID 54219715
3,5-dibromo-N-[2-(2-bromoethyl)pentyl]benzamide
CID 114145772
N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridine-3-carboxamide
CID 114145848
N-(2-methoxypropyl)-2H-triazole-4-carboxamide
CID 102700159
N-[2-(2-bromoethyl)pentyl]-4-ethylbenzamide
CID 106118118
N-[2-(2-bromoethyl)pentyl]-2,6-difluorobenzamide
CID 106117950
N-[2-(2-bromoethyl)pentyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 106118084
N-[2-(2-bromoethyl)pentyl]-2-fluoro-6-hydroxybenzamide
CID 106117986
2-bromo-N-[2-(2-bromoethyl)pentyl]-5-fluorobenzamide
CID 114145829
2-bromo-N-[2-(2-bromoethyl)pentyl]-3-fluorobenzamide
CID 114145812
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106118024
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide (CID 106118031) is N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide is CCCC(CCBr)CNC(=O)c1cn[nH]n1.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide?
The InChIKey is DPPXXBWQNAHGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O/c1-2-3-8(4-5-11)6-12-10(16)9-7-13-15-14-9/h7-8H,2-6H2,1H3,(H,12,16)(H,13,14,15).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide?
N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide has a molecular weight of 289.18 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 106118031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).