3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide

C9H14N4O — CID 64547577

IUPAC3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H14N4O/c1-7(2)5-9(14)10-4-3-8-11-6-12-13-8/h5-6H,3-4H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyOSOFZGPGDLKDDC-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.43
Rot. Bonds4

About 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide

3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide (PubChem CID 64547577) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
PubChem CID64547577
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H14N4O/c1-7(2)5-9(14)10-4-3-8-11-6-12-13-8/h5-6H,3-4H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyOSOFZGPGDLKDDC-UHFFFAOYSA-N
XLogP0.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.43
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide (CID 64547577) is 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide is CC(C)=CC(=O)NCCc1ncn[nH]1.
What is the InChIKey of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The InChIKey is OSOFZGPGDLKDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-7(2)5-9(14)10-4-3-8-11-6-12-13-8/h5-6H,3-4H2,1-2H3,(H,10,14)(H,11,12,13).
What are the key properties of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide has a molecular weight of 194.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide is sourced from PubChem (CID 64547577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).