2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

C8H13BrN4O — CID 107905239

IUPAC2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(Br)C(=O)NCCc1nncn1C
InChIInChI=1S/C8H13BrN4O/c1-6(9)8(14)10-4-3-7-12-11-5-13(7)2/h5-6H,3-4H2,1-2H3,(H,10,14)
InChIKeyNHTQAGOVARWIER-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.26
Rot. Bonds4

About 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 107905239) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID107905239
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(Br)C(=O)NCCc1nncn1C
InChIInChI=1S/C8H13BrN4O/c1-6(9)8(14)10-4-3-7-12-11-5-13(7)2/h5-6H,3-4H2,1-2H3,(H,10,14)
InChIKeyNHTQAGOVARWIER-UHFFFAOYSA-N
XLogP0.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]propanoic acid
CID 63330860
(2R)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 95339530
(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 95339529
N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 55202094
N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 63332782
(2S)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-naphthalen-2-ylpropanamide
CID 97017935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 107905239) is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is CC(Br)C(=O)NCCc1nncn1C.
What is the InChIKey of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is NHTQAGOVARWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O/c1-6(9)8(14)10-4-3-7-12-11-5-13(7)2/h5-6H,3-4H2,1-2H3,(H,10,14).
What are the key properties of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 261.12 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 107905239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).