3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide

C8H12N4O — CID 131084608

IUPAC3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nncn1C
InChIInChI=1S/C8H12N4O/c1-6(2)4-7(13)10-8-11-9-5-12(8)3/h4-5H,1-3H3,(H,10,11,13)
InChIKeyYWEBPRFUHFHLBT-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.72
Rot. Bonds2

About 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide

3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide (PubChem CID 131084608) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide
PubChem CID131084608
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nncn1C
InChIInChI=1S/C8H12N4O/c1-6(2)4-7(13)10-8-11-9-5-12(8)3/h4-5H,1-3H3,(H,10,11,13)
InChIKeyYWEBPRFUHFHLBT-UHFFFAOYSA-N
XLogP0.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide?
The IUPAC name of 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide (CID 131084608) is 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide is CC(C)=CC(=O)Nc1nncn1C.
What is the InChIKey of 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide?
The InChIKey is YWEBPRFUHFHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6(2)4-7(13)10-8-11-9-5-12(8)3/h4-5H,1-3H3,(H,10,11,13).
What are the key properties of 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide?
3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide has a molecular weight of 180.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-1,2,4-triazol-3-yl)but-2-enamide is sourced from PubChem (CID 131084608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).