N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

C11H9BrN6O — CID 62951789

IUPACN-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESN#Cc1ncn(CC(=O)Nc2ccc(N)cc2Br)n1
InChIInChI=1S/C11H9BrN6O/c12-8-3-7(14)1-2-9(8)16-11(19)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19)
InChIKeyIHEXQVASFILKCS-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.13
Rot. Bonds3

About N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (PubChem CID 62951789) has the molecular formula C11H9BrN6O and a molecular weight of 321.14 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
PubChem CID62951789
Molecular FormulaC11H9BrN6O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC NameN-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESN#Cc1ncn(CC(=O)Nc2ccc(N)cc2Br)n1
InChIInChI=1S/C11H9BrN6O/c12-8-3-7(14)1-2-9(8)16-11(19)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19)
InChIKeyIHEXQVASFILKCS-UHFFFAOYSA-N
XLogP1.13
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 55157356
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-bromo-4-chlorophenyl)acetamide
CID 81262324
1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780088
N-(4-amino-2-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43376162
N-(4-amino-2-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 43376506
N-(4-amino-2-bromophenyl)-2-(benzimidazol-1-yl)acetamide
CID 43376194
N-(4-amino-2-bromophenyl)-2-(2-methylimidazol-1-yl)acetamide
CID 43376146
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
N-(4-amino-2-bromophenyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66309265
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 62952007
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-(4-amino-2-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 43581094

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (CID 62951789) is N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is N#Cc1ncn(CC(=O)Nc2ccc(N)cc2Br)n1.
What is the InChIKey of N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The InChIKey is IHEXQVASFILKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O/c12-8-3-7(14)1-2-9(8)16-11(19)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19).
What are the key properties of N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide has a molecular weight of 321.14 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 62951789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).