2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide

C6H7BrN6O — CID 103098605

IUPAC2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1nc(N)nc1Br
InChIInChI=1S/C6H7BrN6O/c7-5-11-6(9)12-13(5)3-4(14)10-2-1-8/h2-3H2,(H2,9,12)(H,10,14)
InChIKeyVVHFQHUEGHGMHI-UHFFFAOYSA-N
MW259.07 g/mol
LogP-0.74
Rot. Bonds3

About 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 103098605) has the molecular formula C6H7BrN6O and a molecular weight of 259.07 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide
PubChem CID103098605
Molecular FormulaC6H7BrN6O
Molecular Weight259.07 g/mol
Exact Mass257.99
IUPAC Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1nc(N)nc1Br
InChIInChI=1S/C6H7BrN6O/c7-5-11-6(9)12-13(5)3-4(14)10-2-1-8/h2-3H2,(H2,9,12)(H,10,14)
InChIKeyVVHFQHUEGHGMHI-UHFFFAOYSA-N
XLogP-0.74
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 103098540
2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 164655669
methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
CID 103098621
2-(4-aminotriazol-1-yl)-N-(cyanomethyl)acetamide
CID 165479292
2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294084
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
CID 66309570
N-(cyanomethyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679462
N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide
CID 114553441
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol
CID 165473659
2-(7-aminoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114935885

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide (CID 103098605) is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)Cn1nc(N)nc1Br.
What is the InChIKey of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is VVHFQHUEGHGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN6O/c7-5-11-6(9)12-13(5)3-4(14)10-2-1-8/h2-3H2,(H2,9,12)(H,10,14).
What are the key properties of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide?
2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 259.07 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 103098605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).