2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C5H7BrN4O — CID 63678962

IUPAC2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CBr)NCc1ncn[nH]1
InChIInChI=1S/C5H7BrN4O/c6-1-5(11)7-2-4-8-3-9-10-4/h3H,1-2H2,(H,7,11)(H,8,9,10)
InChIKeyKYVSEXOQWXOVLB-UHFFFAOYSA-N
MW219.04 g/mol
LogP-0.18
Rot. Bonds3

About 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 63678962) has the molecular formula C5H7BrN4O and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID63678962
Molecular FormulaC5H7BrN4O
Molecular Weight219.04 g/mol
Exact Mass217.98
IUPAC Name2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CBr)NCc1ncn[nH]1
InChIInChI=1S/C5H7BrN4O/c6-1-5(11)7-2-4-8-3-9-10-4/h3H,1-2H2,(H,7,11)(H,8,9,10)
InChIKeyKYVSEXOQWXOVLB-UHFFFAOYSA-N
XLogP-0.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 5-0.18
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

6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54884764
ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
CID 60982678
4-amino-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 103155320
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60977964
4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
CID 60982809
3,4,4-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 63822003
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
2-(4-cyanophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884862
2-(3-ethoxycyclobutyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 103164811

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 63678962) is 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(CBr)NCc1ncn[nH]1.
What is the InChIKey of 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is KYVSEXOQWXOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN4O/c6-1-5(11)7-2-4-8-3-9-10-4/h3H,1-2H2,(H,7,11)(H,8,9,10).
What are the key properties of 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 219.04 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 63678962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).