3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide

C8H12N4O — CID 60982819

IUPAC3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H12N4O/c1-6(2)3-8(13)9-4-7-10-5-11-12-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyOYMQBXQHEYXWTH-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.39
Rot. Bonds3

About 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide

3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide (PubChem CID 60982819) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
PubChem CID60982819
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H12N4O/c1-6(2)3-8(13)9-4-7-10-5-11-12-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyOYMQBXQHEYXWTH-UHFFFAOYSA-N
XLogP0.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 55029175
2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 58326774
N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60981847
N-((1H-1,2,4-Triazol-5-yl)methyl)acetamide
CID 60983677
N-prop-2-enyl-1H-1,2,4-triazole-5-carboxamide
CID 80361917
N-[(2Z,4E)-4-methylhepta-2,4-dienyl]-1H-1,2,4-triazole-5-carboxamide
CID 88385897
(E)-N-methyl-4-(3-methyl-1,2,4-triazol-4-yl)but-2-enamide
CID 118400721
3,4-bis(ethenyl)-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 143485370
N-(1H-1,2,4-triazol-5-ylmethyl)-1H-azepine-2-carboxamide
CID 160461408
2-hydroxy-6-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyridine-4-carboxamide
CID 54884799
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885235
1-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 54885291

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide (CID 60982819) is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide is CC(C)=CC(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The InChIKey is OYMQBXQHEYXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6(2)3-8(13)9-4-7-10-5-11-12-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12).
What are the key properties of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide has a molecular weight of 180.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide is sourced from PubChem (CID 60982819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).