N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

C12H12N6O — CID 55157356

IUPACN-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(N)cc1NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C12H12N6O/c1-8-2-3-9(14)4-10(8)16-12(19)6-18-7-15-11(5-13)17-18/h2-4,7H,6,14H2,1H3,(H,16,19)
InChIKeyMHQGUVAXGPIGDJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.68
Rot. Bonds3

About N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (PubChem CID 55157356) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
PubChem CID55157356
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC NameN-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(N)cc1NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C12H12N6O/c1-8-2-3-9(14)4-10(8)16-12(19)6-18-7-15-11(5-13)17-18/h2-4,7H,6,14H2,1H3,(H,16,19)
InChIKeyMHQGUVAXGPIGDJ-UHFFFAOYSA-N
XLogP0.68
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.68
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-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 62951789
2-(3-amino-1,2,4-triazol-1-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 54902129
N-(5-amino-2-methylphenyl)-2-(4-chloropyrazol-1-yl)acetamide
CID 54909628
N-(5-amino-2-methylphenyl)-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 61225538
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 62952007
N-(5-amino-2-methylphenyl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 62057473
N-(5-amino-2-methylphenyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 63769504
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
N-(5-amino-2-methylphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)acetamide
CID 79189234
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (CID 55157356) is N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is Cc1ccc(N)cc1NC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The InChIKey is MHQGUVAXGPIGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-8-2-3-9(14)4-10(8)16-12(19)6-18-7-15-11(5-13)17-18/h2-4,7H,6,14H2,1H3,(H,16,19).
What are the key properties of N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide has a molecular weight of 256.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 55157356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).