2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide

C8H9BrN6O — CID 4769508

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1nn(CC(=O)Nn2cnnc2)cc1Br
InChIInChI=1S/C8H9BrN6O/c1-6-7(9)2-14(12-6)3-8(16)13-15-4-10-11-5-15/h2,4-5H,3H2,1H3,(H,13,16)
InChIKeyXGYPQIHAOVNEIT-UHFFFAOYSA-N
MW285.11 g/mol
LogP0.32
Rot. Bonds3

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 4769508) has the molecular formula C8H9BrN6O and a molecular weight of 285.11 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID4769508
Molecular FormulaC8H9BrN6O
Molecular Weight285.11 g/mol
Exact Mass284.00
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1nn(CC(=O)Nn2cnnc2)cc1Br
InChIInChI=1S/C8H9BrN6O/c1-6-7(9)2-14(12-6)3-8(16)13-15-4-10-11-5-15/h2,4-5H,3H2,1H3,(H,13,16)
InChIKeyXGYPQIHAOVNEIT-UHFFFAOYSA-N
XLogP0.32
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide (CID 4769508) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide is Cc1nn(CC(=O)Nn2cnnc2)cc1Br.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is XGYPQIHAOVNEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O/c1-6-7(9)2-14(12-6)3-8(16)13-15-4-10-11-5-15/h2,4-5H,3H2,1H3,(H,13,16).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 285.11 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 4769508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).