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

C8H12N4O — CID 103886026

IUPAC(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1ncn(C)n1
InChIInChI=1S/C8H12N4O/c1-3-4-8(13)9-5-7-10-6-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,9,13)/b4-3+
InChIKeyITPWTBZUHYGOGY-ONEGZZNKSA-N
MW180.21 g/mol
LogP0.01
Rot. Bonds3

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

(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide (PubChem CID 103886026) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
PubChem CID103886026
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1ncn(C)n1
InChIInChI=1S/C8H12N4O/c1-3-4-8(13)9-5-7-10-6-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,9,13)/b4-3+
InChIKeyITPWTBZUHYGOGY-ONEGZZNKSA-N
XLogP0.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.01
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 (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide (CID 103886026) is (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide is C/C=C/C(=O)NCc1ncn(C)n1.
What is the InChIKey of (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The InChIKey is ITPWTBZUHYGOGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N4O/c1-3-4-8(13)9-5-7-10-6-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,9,13)/b4-3+.
What are the key properties of (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide?
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide has a molecular weight of 180.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 103886026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).